CID 3037109

Hederasaponin c

Structural Information

Molecular Formula
C59H106O26
SMILES
CC(CC(CC(CC(CC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(CC(COC1CCC2(C(C1(C)CO)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C59H106O26/c1-26(61)18-27(62)19-28(63)20-29(64)21-33(66)38(68)40(70)42(72)44(74)46(76)48(78)50(80)52(82)51(81)49(79)47(77)45(75)43(73)41(71)39(69)34(67)22-30(65)24-85-37-11-12-55(4)35(56(37,5)25-60)10-13-58(7)36(55)9-8-31-32-23-54(2,3)14-16-59(32,53(83)84)17-15-57(31,58)6/h8,26-30,32-52,60-82H,9-25H2,1-7H3,(H,83,84)
InChIKey
PGHRFWJRZHZTQN-UHFFFAOYSA-N
Compound name
10-(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-docosahydroxynonacosoxy)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1230.6973 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1231.7046 334.4
[M+Na]+ 1253.6865 326.6
[M-H]- 1229.6900 342.2
[M+NH4]+ 1248.7311 333.2
[M+K]+ 1269.6605 319.9
[M+H-H2O]+ 1213.6946 312.4
[M+HCOO]- 1275.6955 332.6
[M+CH3COO]- 1289.7112 333.7
[M+Na-2H]- 1251.6720 363.4
[M]+ 1230.6968 338.2
[M]- 1230.6978 338.2
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.