PubChemLite - 2a-hydroxygypsogenin 3-o-b-d-glucoside (C36H56O10)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C=O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C

InChI

InChI=1S/C36H56O10/c1-31(2)11-13-36(30(43)44)14-12-34(5)19(20(36)15-31)7-8-24-32(3)16-21(39)28(33(4,18-38)23(32)9-10-35(24,34)6)46-29-27(42)26(41)25(40)22(17-37)45-29/h7,18,20-29,37,39-42H,8-17H2,1-6H3,(H,43,44)

InChIKey

UMZJDWXXVAQSPZ-UHFFFAOYSA-N

Compound name

9-formyl-11-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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	250.1
[M+Na]+	671.37652	252.3
[M-H]-	647.38002	248.1
[M+NH4]+	666.42112	260.5
[M+K]+	687.35046	252.0
[M+H-H2O]+	631.38456	242.3
[M+HCOO]-	693.38550	236.3
[M+CH3COO]-	707.40115	266.0
[M+Na-2H]-	669.36197	274.0
[M]+	648.38675	245.2
[M]-	648.38785	245.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.39458

250.1

[M+Na]+

671.37652

252.3

[M-H]-

647.38002

248.1

[M+NH4]+

666.42112

260.5

[M+K]+

687.35046

252.0

[M+H-H2O]+

631.38456

242.3

[M+HCOO]-

693.38550

236.3

[M+CH3COO]-

707.40115

266.0

[M+Na-2H]-

669.36197

274.0

[M]+

648.38675

245.2

[M]-

648.38785

245.2

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

2a-hydroxygypsogenin 3-o-b-d-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe