CID 475559

Octadecylglycyrrhetinate diglycoside sodium sulfate

Structural Information

Molecular Formula
C59H100O35S7
SMILES
CCCCCCCCCCCCCCCCCCOC(=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)COS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)OS(=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
InChI
InChI=1S/C59H100O35S7/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-83-53(61)56(5)30-29-55(4)31-32-58(7)37(38(55)35-56)34-39(60)49-57(6)27-26-42(54(2,3)41(57)25-28-59(49,58)8)86-50-46(91-98(71,72)73)44(89-96(65,66)67)43(40(85-50)36-84-95(62,63)64)87-51-47(92-99(74,75)76)45(90-97(68,69)70)48(93-100(77,78)79)52(88-51)94-101(80,81)82/h34,38,40-52H,9-33,35-36H2,1-8H3,(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)/t38?,40-,41?,42?,43-,44+,45-,46-,47-,48-,49?,50+,51-,52-,55?,56+,57?,58-,59?/m1/s1
InChIKey
KWLCPMNNBRFYBJ-YAYODQNUSA-N
Compound name
octadecyl (2S,6aS)-10-[(2R,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrasulfooxyoxan-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

1592.409 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1593.4163 243.2
[M+Na]+ 1615.3982 252.6
[M-H]- 1591.4017 248.6
[M+NH4]+ 1610.4428 248.1
[M+K]+ 1631.3722 237.1
[M+H-H2O]+ 1575.4063 244.0
[M+HCOO]- 1637.4072 249.8
[M+CH3COO]- 1651.4229 252.6
[M+Na-2H]- 1613.3837 271.1
[M]+ 1592.4085 256.7
[M]- 1592.4095 256.7
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.