CID 14164380

Methyl glycyrrhizate

Structural Information

Molecular Formula
C43H64O16
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@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)OC
InChI
InChI=1S/C43H64O16/c1-38(2)22-9-12-43(7)32(21(44)17-19-20-18-40(4,37(54)55-8)14-13-39(20,3)15-16-42(19,43)6)41(22,5)11-10-23(38)56-36-31(27(48)26(47)30(58-36)34(52)53)59-35-28(49)24(45)25(46)29(57-35)33(50)51/h17,20,22-32,35-36,45-49H,9-16,18H2,1-8H3,(H,50,51)(H,52,53)/t20-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31+,32+,35-,36-,39+,40-,41-,42+,43+/m0/s1
InChIKey
CAKDFKUXFMLCAR-UIOGXPPZSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

189
Patents

836.41943 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.42671 287.0
[M+Na]+ 859.40865 288.5
[M-H]- 835.41215 283.9
[M+NH4]+ 854.45325 287.0
[M+K]+ 875.38259 276.3
[M+H-H2O]+ 819.41669 277.5
[M+HCOO]- 881.41763 288.1
[M+CH3COO]- 895.43328 290.9
[M+Na-2H]- 857.39410 310.5
[M]+ 836.41888 292.6
[M]- 836.41998 292.6
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