CID 25245926

Gypsogenin-28-beta-d-glucoside

Structural Information

Molecular Formula
C36H56O9
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
InChI
InChI=1S/C36H56O9/c1-31(2)13-15-36(30(43)45-29-28(42)27(41)26(40)22(18-37)44-29)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(39)33(4,19-38)23(32)9-12-35(24,34)6/h7,19,21-29,37,39-42H,8-18H2,1-6H3/t21?,22?,23?,24?,25-,26+,27-,28-,29?,32-,33-,34+,35+,36-/m0/s1
InChIKey
JGTHNRAJDIUMIQ-XKSKYZNJSA-N
Compound name
[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9S,10S,12aR)-9-formyl-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

632.39246 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.39974 247.7
[M+Na]+ 655.38168 249.9
[M-H]- 631.38518 246.8
[M+NH4]+ 650.42628 259.3
[M+K]+ 671.35562 248.8
[M+H-H2O]+ 615.38972 238.8
[M+HCOO]- 677.39066 235.3
[M+CH3COO]- 691.40631 262.9
[M+Na-2H]- 653.36713 245.9
[M]+ 632.39191 242.0
[M]- 632.39301 242.0
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.