CID 73073580

Theasaponin e8

Structural Information

Molecular Formula
C59H90O27
SMILES
CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2OC(=O)C)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)O
InChI
InChI=1S/C59H90O27/c1-10-24(2)49(76)86-47-46(73)59(23-62)27(17-54(47,4)5)26-11-12-32-55(6)15-14-33(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-34(59)79-25(3)63)81-53-45(85-51-40(71)38(69)37(68)30(19-60)80-51)42(41(72)43(83-53)48(74)75)82-52-44(36(67)29(65)21-78-52)84-50-39(70)35(66)28(64)20-77-50/h10-11,22,27-47,50-53,60,62,64-73H,12-21,23H2,1-9H3,(H,74,75)
InChIKey
SPWIJRUMNWQXEH-UHFFFAOYSA-N
Compound name
6-[[8-acetyloxy-4-formyl-9-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1230.5669 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1231.5742 352.5
[M+Na]+ 1253.5561 352.7
[M-H]- 1229.5596 351.8
[M+NH4]+ 1248.6007 352.5
[M+K]+ 1269.5301 342.3
[M+H-H2O]+ 1213.5642 348.8
[M+HCOO]- 1275.5651 352.0
[M+CH3COO]- 1289.5808 353.1
[M+Na-2H]- 1251.5416 379.4
[M]+ 1230.5664 354.6
[M]- 1230.5674 354.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.