CID 475551

Glycyrrhizin sodium sulfate

Structural Information

Molecular Formula
C42H62O31S5
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)O
InChI
InChI=1S/C42H62O31S5/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(48)49)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)65-34-29(25(71-76(56,57)58)23(69-74(50,51)52)27(66-34)32(44)45)68-35-30(73-78(62,63)64)26(72-77(59,60)61)24(70-75(53,54)55)28(67-35)33(46)47/h16,19,21-31,34-35H,8-15,17H2,1-7H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/t19?,21?,22?,23-,24-,25-,26-,27-,28-,29+,30+,31?,34+,35-,38?,39-,40?,41+,42?/m0/s1
InChIKey
LEHLZZLQRXNLRS-LPWGIZSFSA-N
Compound name
(2S,3R,4R,5R,6R)-6-[[(6bS,11S)-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-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

1222.1879 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1223.1952 234.4
[M+Na]+ 1245.1771 241.8
[M-H]- 1221.1806 239.1
[M+NH4]+ 1240.2217 238.7
[M+K]+ 1261.1511 226.6
[M+H-H2O]+ 1205.1852 233.0
[M+HCOO]- 1267.1861 240.6
[M+CH3COO]- 1281.2018 244.0
[M+Na-2H]- 1243.1626 262.2
[M]+ 1222.1874 248.1
[M]- 1222.1884 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.