PubChemLite - Tragopogonsaponin a (C36H56O10)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C(=O)O)C

InChI

InChI=1S/C36H56O10/c1-31(2)14-15-36(30(43)44)19(16-31)18-8-9-21-33(5)12-11-23(45-29-26(40)24(38)25(39)27(46-29)28(41)42)32(3,4)20(33)10-13-34(21,6)35(18,7)17-22(36)37/h8,19-27,29,37-40H,9-17H2,1-7H3,(H,41,42)(H,43,44)

InChIKey

AJLARCXOASFHQQ-UHFFFAOYSA-N

Compound name

6-[(8a-carboxy-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-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]+	649.39458	249.0
[M+Na]+	671.37652	257.4
[M-H]-	647.38002	249.9
[M+NH4]+	666.42112	254.2
[M+K]+	687.35046	251.4
[M+H-H2O]+	631.38456	242.0
[M+HCOO]-	693.38550	256.0
[M+CH3COO]-	707.40115	267.0
[M+Na-2H]-	669.36197	275.7
[M]+	648.38675	260.0
[M]-	648.38785	260.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.39458

249.0

[M+Na]+

671.37652

257.4

[M-H]-

647.38002

249.9

[M+NH4]+

666.42112

254.2

[M+K]+

687.35046

251.4

[M+H-H2O]+

631.38456

242.0

[M+HCOO]-

693.38550

256.0

[M+CH3COO]-

707.40115

267.0

[M+Na-2H]-

669.36197

275.7

[M]+

648.38675

260.0

[M]-

648.38785

260.0

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

Tragopogonsaponin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe