PubChemLite - Cynarasaponin e (C42H66O15)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)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/C42H66O15/c1-19-9-14-42(37(53)57-35-31(49)28(46)27(45)22(17-43)54-35)16-15-40(5)21(26(42)20(19)2)7-8-24-38(3)12-11-25(39(4,18-44)23(38)10-13-41(24,40)6)55-36-32(50)29(47)30(48)33(56-36)34(51)52/h7,19-20,22-33,35-36,43-50H,8-18H2,1-6H3,(H,51,52)

InChIKey

UHQNVKKALWJDQL-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-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]oxane-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]+	811.44748	281.7
[M+Na]+	833.42942	283.4
[M-H]-	809.43292	276.7
[M+NH4]+	828.47402	281.5
[M+K]+	849.40336	274.3
[M+H-H2O]+	793.43746	272.3
[M+HCOO]-	855.43840	282.6
[M+CH3COO]-	869.45405	285.6
[M+Na-2H]-	831.41487	305.3
[M]+	810.43965	286.0
[M]-	810.44075	286.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

811.44748

281.7

[M+Na]+

833.42942

283.4

[M-H]-

809.43292

276.7

[M+NH4]+

828.47402

281.5

[M+K]+

849.40336

274.3

[M+H-H2O]+

793.43746

272.3

[M+HCOO]-

855.43840

282.6

[M+CH3COO]-

869.45405

285.6

[M+Na-2H]-

831.41487

305.3

[M]+

810.43965

286.0

[M]-

810.44075

286.0

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

Cynarasaponin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe