PubChemLite - Cynarasaponin c (C42H66O14)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O

InChI

InChI=1S/C42H66O14/c1-19-10-15-42(37(52)56-35-31(48)28(45)27(44)22(18-43)53-35)17-16-40(6)21(26(42)20(19)2)8-9-24-39(5)13-12-25(38(3,4)23(39)11-14-41(24,40)7)54-36-32(49)29(46)30(47)33(55-36)34(50)51/h8,19-20,22-33,35-36,43-49H,9-18H2,1-7H3,(H,50,51)

InChIKey

HLVIRJDEEXUEKR-UHFFFAOYSA-N

Compound name

6-[[4,4,6a,6b,11,12,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	795.45253	280.7
[M+Na]+	817.43447	282.7
[M-H]-	793.43797	275.9
[M+NH4]+	812.47907	280.6
[M+K]+	833.40841	273.0
[M+H-H2O]+	777.44251	271.2
[M+HCOO]-	839.44345	281.8
[M+CH3COO]-	853.45910	284.9
[M+Na-2H]-	815.41992	304.4
[M]+	794.44470	285.9
[M]-	794.44580	285.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

795.45253

280.7

[M+Na]+

817.43447

282.7

[M-H]-

793.43797

275.9

[M+NH4]+

812.47907

280.6

[M+K]+

833.40841

273.0

[M+H-H2O]+

777.44251

271.2

[M+HCOO]-

839.44345

281.8

[M+CH3COO]-

853.45910

284.9

[M+Na-2H]-

815.41992

304.4

[M]+

794.44470

285.9

[M]-

794.44580

285.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cynarasaponin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe