CID 475557

Hexylglycyrrhetinate diglycoside sodium sulfate

Structural Information

Molecular Formula
C48H78O35S7
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)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
InChI
InChI=1S/C48H78O35S7/c1-9-10-11-12-21-72-42(50)45(5)18-17-44(4)19-20-47(7)26(27(44)23-45)22-28(49)39-46(6)15-14-32(43(2,3)31(46)13-16-48(39,47)8)77-40-37(82-89(66,67)68)35(80-87(60,61)62)33(29(75-40)24-73-84(51,52)53)78-41-38(83-90(69,70)71)36(81-88(63,64)65)34(79-86(57,58)59)30(76-41)25-74-85(54,55)56/h22,27,29-41H,9-21,23-25H2,1-8H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)/t27?,29-,30-,31?,32?,33-,34+,35+,36+,37-,38-,39?,40+,41+,44?,45+,46?,47-,48?/m1/s1
InChIKey
BHPDUINMKYUJJX-XWUWINSLSA-N
Compound name
hexyl (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

1438.2368 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1439.2441 226.1
[M+Na]+ 1461.2260 235.5
[M-H]- 1437.2295 231.4
[M+NH4]+ 1456.2706 231.2
[M+K]+ 1477.2000 220.7
[M+H-H2O]+ 1421.2341 227.5
[M+HCOO]- 1483.2350 233.3
[M+CH3COO]- 1497.2507 236.5
[M+Na-2H]- 1459.2115 253.3
[M]+ 1438.2363 239.9
[M]- 1438.2373 239.9
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.