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 344.6
[M+Na]+ 1253.6865 348.2
[M+NH4]+ 1248.7311 350.1
[M+K]+ 1269.6605 346.8
[M-H]- 1229.6900 346.0
[M+Na-2H]- 1251.6720 367.5
[M]+ 1230.6968 349.7
[M]- 1230.6978 349.7
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.