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

2
Patents

502.32944 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.336716 220.3
[M+Na]+ 525.318658 225.0
[M-H]- 501.322164 218.6
[M+NH4]+ 520.363263 239.4
[M+K]+ 541.292598 220.7
[M+H-H2O]+ 485.326700 213.6
[M+HCOO]- 547.327641 214.2
[M+CH3COO]- 561.343291 240.2
[M+Na-2H]- 523.304106 220.1
[M]+ 502.32889142 213.8
[M]- 502.32998858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.