CID 25244753

Gypsogenate-28-beta-d-glucoside

Structural Information

Molecular Formula
C36H56O10
SMILES
C[C@]12CC[C@@H]([C@@](C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)OC6[C@H]([C@H]([C@@H](C(O6)CO)O)O)O)C)C)(C)C(=O)O)O
InChI
InChI=1S/C36H56O10/c1-31(2)13-15-36(30(44)46-28-27(41)26(40)25(39)21(18-37)45-28)16-14-33(4)19(20(36)17-31)7-8-22-32(3)11-10-24(38)35(6,29(42)43)23(32)9-12-34(22,33)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/t20?,21?,22?,23?,24-,25+,26-,27-,28?,32+,33+,34+,35-,36-/m0/s1
InChIKey
OKQLTVHTONLCTA-DLFRIZOCSA-N
Compound name
(3S,4S,6aR,6bS,8aS,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

648.3873 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.39458 239.7
[M+Na]+ 671.37652 241.4
[M+NH4]+ 666.42112 249.7
[M+K]+ 687.35046 230.0
[M-H]- 647.38002 239.5
[M+Na-2H]- 669.36197 239.5
[M]+ 648.38675 240.1
[M]- 648.38785 240.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.