CID 102135

Methyl glycyrrhetinate

Structural Information

Molecular Formula
C31H48O4
SMILES
C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)OC
InChI
InChI=1S/C31H48O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17,20,22-24,33H,9-16,18H2,1-8H3/t20-,22-,23-,24+,27+,28-,29-,30+,31+/m0/s1
InChIKey
RMIVRCBSQPCSCQ-BDANYOJNSA-N
Compound name
methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

91
Patents

484.35526 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.36254 214.6
[M+Na]+ 507.34448 220.4
[M-H]- 483.34798 216.8
[M+NH4]+ 502.38908 236.5
[M+K]+ 523.31842 215.4
[M+H-H2O]+ 467.35252 204.9
[M+HCOO]- 529.35346 213.3
[M+CH3COO]- 543.36911 242.4
[M+Na-2H]- 505.32993 214.5
[M]+ 484.35471 209.9
[M]- 484.35581 209.9
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