CID 25202059

16-alpha-hydroxygypsogenate

Structural Information

Molecular Formula
C30H46O6
SMILES
C[C@]12CC[C@@H]([C@@](C1CC[C@@]3(C2CC=C4[C@]3(CC([C@@]5(C4CC(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-JPROVCBJSA-N
Compound name
(3S,4S,6aR,6bS,8aR,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
2
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 215.6
[M+Na]+ 525.31866 220.0
[M+NH4]+ 520.36326 228.8
[M+K]+ 541.29260 205.9
[M-H]- 501.32216 214.9
[M+Na-2H]- 523.30411 218.1
[M]+ 502.32889 216.6
[M]- 502.32999 216.6
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.