CID 65048

Medicagenic acid

Structural Information

Molecular Formula
C30H46O6
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C
InChI
InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/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
IDGXIXSKISLYAC-WNTKNEGGSA-N
Compound name
(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2,3-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
4
Annotation Hits

24
References

250
Patents

502.32944 Da
Monoisotopic Mass

5.8
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.