CID 21592329

16alpha-hydroxygypsogenic acid

Structural Information

Molecular Formula
C30H46O6
SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C(=O)O)O
InChI
InChI=1S/C30H46O6/c1-25(2)13-14-30(24(35)36)18(15-25)17-7-8-19-26(3)11-10-21(31)29(6,23(33)34)20(26)9-12-27(19,4)28(17,5)16-22(30)32/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19+,20+,21-,22+,26+,27+,28+,29-,30+/m0/s1
InChIKey
NZUXOCGZXRCSGC-DRLBPWGQSA-N
Compound name
(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

4
Patents

502.32944 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.33672 220.3
[M+Na]+ 525.31866 225.0
[M-H]- 501.32216 218.6
[M+NH4]+ 520.36326 239.4
[M+K]+ 541.29260 220.7
[M+H-H2O]+ 485.32670 213.6
[M+HCOO]- 547.32764 214.2
[M+CH3COO]- 561.34329 240.2
[M+Na-2H]- 523.30411 220.1
[M]+ 502.32889 213.8
[M]- 502.32999 213.8
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

patents stripe