CID 475552

Methylglycyrrhizin sodium sulfate

Structural Information

Molecular Formula
C43H64O31S5
SMILES
C[C@@]1(CCC2(CC[C@@]3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)C)C)C2C1)C)C)C(=O)OC
InChI
InChI=1S/C43H64O31S5/c1-38(2)22-9-12-43(7)32(21(44)17-19-20-18-40(4,37(49)65-8)14-13-39(20,3)15-16-42(19,43)6)41(22,5)11-10-23(38)66-35-30(26(72-77(56,57)58)24(70-75(50,51)52)28(67-35)33(45)46)69-36-31(74-79(62,63)64)27(73-78(59,60)61)25(71-76(53,54)55)29(68-36)34(47)48/h17,20,22-32,35-36H,9-16,18H2,1-8H3,(H,45,46)(H,47,48)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/t20?,22?,23?,24-,25-,26-,27-,28-,29-,30+,31+,32?,35+,36-,39?,40-,41?,42+,43?/m0/s1
InChIKey
ZUTSUZDAIXTPCY-QCLAQDHDSA-N
Compound name
(2S,3R,4R,5R,6R)-6-[[(6bS,11S)-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]-5-[(2R,3R,4S,5R,6S)-6-carboxy-3,4,5-trisulfooxyoxan-2-yl]oxy-3,4-disulfooxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1236.2035 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1237.2108 234.2
[M+Na]+ 1259.1927 241.7
[M-H]- 1235.1962 239.0
[M+NH4]+ 1254.2373 238.5
[M+K]+ 1275.1667 226.0
[M+H-H2O]+ 1219.2008 232.8
[M+HCOO]- 1281.2017 240.5
[M+CH3COO]- 1295.2174 243.9
[M+Na-2H]- 1257.1782 262.3
[M]+ 1236.2030 248.1
[M]- 1236.2040 248.1
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.