CID 131751999

Assamsaponin h

Structural Information

Molecular Formula
C60H92O28
SMILES
C/C=C(/C)\C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)COC(=O)C)O
InChI
InChI=1S/C60H92O28/c1-10-24(2)50(78)88-48-47(75)60(23-80-25(3)64)27(17-55(48,4)5)26-11-12-32-56(6)15-14-34(57(7,22-63)31(56)13-16-58(32,8)59(26,9)18-33(60)66)83-54-46(87-52-41(73)39(71)37(69)30(20-62)82-52)43(42(74)44(85-54)49(76)77)84-53-45(35(67)28(65)21-79-53)86-51-40(72)38(70)36(68)29(19-61)81-51/h10-11,22,27-48,51-54,61-62,65-75H,12-21,23H2,1-9H3,(H,76,77)/b24-10-
InChIKey
WTISBQNOTSKOOZ-VROXFSQNSA-N
Compound name
6-[[8a-(acetyloxymethyl)-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-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-trihydroxy-6-(hydroxymethyl)oxan-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
2
Annotation Hits

0
References

0
Patents

1260.5775 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1261.584776 355.9
[M+Na]+ 1283.566718 356.4
[M-H]- 1259.570224 355.7
[M+NH4]+ 1278.611323 356.1
[M+K]+ 1299.540658 345.9
[M+H-H2O]+ 1243.574760 352.7
[M+HCOO]- 1305.575701 355.5
[M+CH3COO]- 1319.591351 356.4
[M+Na-2H]- 1281.552166 383.2
[M]+ 1260.57695142 357.3
[M]- 1260.57804858 357.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.