CID 71586807

Glycyrrhetinyl stearate

Structural Information

Molecular Formula
C48H80O5
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)C
InChI
InChI=1S/C48H80O5/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-40(50)53-39-26-27-46(6)38(43(39,2)3)25-28-48(8)41(46)37(49)33-35-36-34-45(5,42(51)52)30-29-44(36,4)31-32-47(35,48)7/h33,36,38-39,41H,9-32,34H2,1-8H3,(H,51,52)/t36-,38-,39-,41+,44+,45-,46-,47+,48+/m0/s1
InChIKey
NZGKLLOWEPXNDG-SSCMEWPNSA-N
Compound name
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-octadecanoyloxy-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

253
Patents

736.6006 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.60788 276.4
[M+Na]+ 759.58982 274.1
[M-H]- 735.59332 273.7
[M+NH4]+ 754.63442 287.3
[M+K]+ 775.56376 268.0
[M+H-H2O]+ 719.59786 265.3
[M+HCOO]- 781.59880 268.3
[M+CH3COO]- 795.61445 289.0
[M+Na-2H]- 757.57527 268.7
[M]+ 736.60005 276.2
[M]- 736.60115 276.2
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

patents stripe