CID 131751759

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

Structural Information

Molecular Formula
C42H68O16
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

828.45074 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.45802 282.9
[M+Na]+ 851.43996 285.6
[M-H]- 827.44346 277.7
[M+NH4]+ 846.48456 282.8
[M+K]+ 867.41390 275.5
[M+H-H2O]+ 811.44800 275.1
[M+HCOO]- 873.44894 284.0
[M+CH3COO]- 887.46459 286.9
[M+Na-2H]- 849.42541 306.7
[M]+ 828.45019 285.2
[M]- 828.45129 285.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.