CID 475555

Octadecylglycyrrhizin sodium sulfate

Structural Information

Molecular Formula
C60H98O31S5
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)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/C60H98O31S5/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-82-54(66)57(5)30-29-56(4)31-32-59(7)36(37(56)35-57)34-38(61)49-58(6)27-26-40(55(2,3)39(58)25-28-60(49,59)8)83-52-47(43(89-94(73,74)75)41(87-92(67,68)69)45(84-52)50(62)63)86-53-48(91-96(79,80)81)44(90-95(76,77)78)42(88-93(70,71)72)46(85-53)51(64)65/h34,37,39-49,52-53H,9-33,35H2,1-8H3,(H,62,63)(H,64,65)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)/t37?,39?,40?,41-,42-,43-,44-,45-,46-,47+,48+,49?,52+,53-,56?,57-,58?,59+,60?/m0/s1
InChIKey
BHWIXRPXBDIFRK-LKWKWXSXSA-N
Compound name
(2S,3R,4R,5R,6R)-6-[[(6bS,11S)-4,4,6a,6b,8a,11,14b-heptamethyl-11-octadecoxycarbonyl-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

1474.4696 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1475.4769 266.0
[M+Na]+ 1497.4588 273.7
[M-H]- 1473.4623 271.0
[M+NH4]+ 1492.5034 270.1
[M+K]+ 1513.4328 256.4
[M+H-H2O]+ 1457.4669 263.6
[M+HCOO]- 1519.4678 271.4
[M+CH3COO]- 1533.4835 274.1
[M+Na-2H]- 1495.4443 295.6
[M]+ 1474.4691 279.7
[M]- 1474.4701 279.7
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.