CID 3077574

Tri(o-methoxy)magnesium salt of beta-glycyrrhizic acid

Structural Information

Molecular Formula
C42H62O16
SMILES
CC1(CC(CC2(C1CCC3(C2C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)O)O)C
InChI
InChI=1S/C42H62O16/c1-37(2)15-18(55-34-27(48)25(46)28(30(58-34)33(51)52)56-35-26(47)23(44)24(45)29(57-35)32(49)50)16-40(5)22(37)8-9-42(7)31(40)21(43)14-19-20-17-39(4,36(53)54)11-10-38(20,3)12-13-41(19,42)6/h14,18,20,22-31,34-35,44-48H,8-13,15-17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)
InChIKey
BHCSBJOEZDAOEL-UHFFFAOYSA-N
Compound name
6-[2-carboxy-6-[(11-carboxy-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-2-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

822.4038 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.41108 275.1
[M+Na]+ 845.39302 271.6
[M+NH4]+ 840.43762 273.7
[M+K]+ 861.36696 279.4
[M-H]- 821.39652 267.8
[M+Na-2H]- 843.37847 292.5
[M]+ 822.40325 272.2
[M]- 822.40435 272.2
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

No patent data available for this compound.