1beta,2alpha,3beta,19alpha-tetrahydroxy-12-ursen-28-oic acid 28-o-[b-d-glucopyranosyl-(1->2)-b-d-glucopyranosyl] ester (C42H68O16)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(C(C(C(C5(C)C)O)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O

InChI

InChI=1S/C42H68O16/c1-18-10-13-42(36(53)58-35-30(27(48)25(46)21(17-44)56-35)57-34-28(49)26(47)24(45)20(16-43)55-34)15-14-38(4)19(31(42)41(18,7)54)8-9-23-39(38,5)12-11-22-37(2,3)32(51)29(50)33(52)40(22,23)6/h8,18,20-35,43-52,54H,9-17H2,1-7H3

InChIKey

CYBPVTXJHMEVKW-UHFFFAOYSA-N

Compound name

[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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]+	829.458016	282.9
[M+Na]+	851.439958	285.6
[M-H]-	827.443464	277.7
[M+NH4]+	846.484563	282.8
[M+K]+	867.413898	275.5
[M+H-H2O]+	811.448000	275.1
[M+HCOO]-	873.448941	284.0
[M+CH3COO]-	887.464591	286.9
[M+Na-2H]-	849.425406	306.7
[M]+	828.45019142	285.2
[M]-	828.45128858	285.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

829.458016

282.9

[M+Na]+

851.439958

285.6

[M-H]-

827.443464

277.7

[M+NH4]+

846.484563

282.8

[M+K]+

867.413898

275.5

[M+H-H2O]+

811.448000

275.1

[M+HCOO]-

873.448941

284.0

[M+CH3COO]-

887.464591

286.9

[M+Na-2H]-

849.425406

306.7

[M]+

828.45019142

285.2

[M]-

828.45128858

285.2

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

1beta,2alpha,3beta,19alpha-tetrahydroxy-12-ursen-28-oic acid 28-o-[b-d-glucopyranosyl-(1->2)-b-d-glucopyranosyl] ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe