Tannic acid(1401-55-4) MS
Product NameTannic acid
CAS1401-55-4
Molecular FormulaC76H52O46
Molecular Weight1701.2
InChIInChI=1/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/s3
InChIKey LRBQNJMCXXYXIU-LTCKUDAHNA-N
Smiles[C@H]1(OC(=O)C2C=C(C(O)=C(OC(=O)C3=CC(=C(O)C(O)=C3)O)C=2)O)[C@H](OC(=O)C2C=C(C(O)=C(OC(=O)C3C=C(C(O)=C(O)C=3)O)C=2)O)[C@H](O[C@@H](OC(=O)C2C=C(C(O)=C(OC(=O)C3=CC(=C(O)C(O)=C3)O)C=2)O)[C@@H]1OC(=O)C1C=C(C(O)=C(OC(=O)C2=CC(=C(O)C(O)=C2)O)C=1)O)COC(=O)C1C=C(C(O)=C(OC(=O)C2=CC(=C(O)C(O)=C2)O)C=1)O |&1:0,24,48,50,74,r|
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Mass(Mass of molecular ion: 0)
Source Temperature: 180 °C Sample Temperature: 210 °C Direct, 75 eV
17.0 1.5 18.0 5.9 28.0 1.6 29.0 1.7 37.0 1.4 38.0 2.7 39.0 5.6 40.0 1.5 41.0 1.2 43.0 1.2 44.0 6.5 45.0 1.4 50.0 3.8 51.0 7.1 52.0 4.7 53.0 5.1 55.0 1.8 62.0 1.0 66.0 1.6 67.0 2.2 68.0 2.5 69.0 1.8 71.0 2.3 77.0 1.7 78.0 2.1 79.0 8.1 80.0 4.3 95.0 1.3 96.0 2.3 97.0 2.0 107.0 4.3 108.0 8.1 113.0 2.9 123.0 1.2 124.0 3.5 125.0 13.4 126.0 18.1 127.0 1.3 135.0 6.6 141.0 1.1 142.0 1.0 152.0 3.8 153.0 71.4 154.0 5.9 169.0 3.2 170.0 100.0 171.0 7.9 172.0 1.3
KBr disc
nujol mull
