CID 475556

Methylglycyrrhetinate diglycoside sodium sulfate

Structural Information

Molecular Formula
C43H68O35S7
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)COS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=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/C43H68O35S7/c1-38(2)26-9-12-43(7)34(23(44)17-21-22-18-40(4,37(45)67-8)14-13-39(22,3)15-16-42(21,43)6)41(26,5)11-10-27(38)72-35-32(77-84(61,62)63)30(75-82(55,56)57)28(24(70-35)19-68-79(46,47)48)73-36-33(78-85(64,65)66)31(76-83(58,59)60)29(74-81(52,53)54)25(71-36)20-69-80(49,50)51/h17,22,24-36H,9-16,18-20H2,1-8H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/t22?,24-,25-,26?,27?,28-,29+,30+,31+,32-,33-,34?,35+,36+,39?,40+,41?,42-,43?/m1/s1
InChIKey
ONJBPJAKEHAXPE-SMIQICHBSA-N
Compound name
methyl (2S,6aS)-10-[(2R,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1368.1586 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1369.1659 218.2
[M+Na]+ 1391.1478 227.6
[M-H]- 1367.1513 223.5
[M+NH4]+ 1386.1924 223.3
[M+K]+ 1407.1218 213.2
[M+H-H2O]+ 1351.1559 219.9
[M+HCOO]- 1413.1568 225.6
[M+CH3COO]- 1427.1725 229.0
[M+Na-2H]- 1389.1333 245.0
[M]+ 1368.1581 232.1
[M]- 1368.1591 232.1
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.