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 250.4
[M+Na]+ 671.37652 251.7
[M-H]- 647.38002 248.0
[M+NH4]+ 666.42112 260.5
[M+K]+ 687.35046 251.9
[M+H-H2O]+ 631.38456 243.0
[M+HCOO]- 693.38550 235.7
[M+CH3COO]- 707.40115 265.0
[M+Na-2H]- 669.36197 275.2
[M]+ 648.38675 259.6
[M]- 648.38785 259.6
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.