CID 475553

Hexylglycyrrhizin sodium sulfate

Structural Information

Molecular Formula
C48H74O31S5
SMILES
CCCCCCOC(=O)[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
InChI
InChI=1S/C48H74O31S5/c1-9-10-11-12-21-70-42(54)45(5)18-17-44(4)19-20-47(7)24(25(44)23-45)22-26(49)37-46(6)15-14-28(43(2,3)27(46)13-16-48(37,47)8)71-40-35(31(77-82(61,62)63)29(75-80(55,56)57)33(72-40)38(50)51)74-41-36(79-84(67,68)69)32(78-83(64,65)66)30(76-81(58,59)60)34(73-41)39(52)53/h22,25,27-37,40-41H,9-21,23H2,1-8H3,(H,50,51)(H,52,53)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)/t25?,27?,28?,29-,30-,31-,32-,33-,34-,35+,36+,37?,40+,41-,44?,45-,46?,47+,48?/m0/s1
InChIKey
QHCOVJNRDPEVMI-DVOPAXNVSA-N
Compound name
(2S,3R,4R,5R,6R)-6-[[(6bS,11S)-11-hexoxycarbonyl-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

1306.2817 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1307.2890 243.7
[M+Na]+ 1329.2709 251.2
[M-H]- 1305.2744 248.6
[M+NH4]+ 1324.3155 247.9
[M+K]+ 1345.2449 235.1
[M+H-H2O]+ 1289.2790 242.0
[M+HCOO]- 1351.2799 249.7
[M+CH3COO]- 1365.2956 252.9
[M+Na-2H]- 1327.2564 272.2
[M]+ 1306.2812 257.6
[M]- 1306.2822 257.6
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.