CID 475558

Undecylglycyrrhetinate diglycoside sodium sulfate

Structural Information

Molecular Formula
C53H88O35S7
SMILES
CCCCCCCCCCCOC(=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/C53H88O35S7/c1-9-10-11-12-13-14-15-16-17-26-77-47(55)50(5)23-22-49(4)24-25-52(7)31(32(49)28-50)27-33(54)44-51(6)20-19-37(48(2,3)36(51)18-21-53(44,52)8)82-45-42(87-94(71,72)73)40(85-92(65,66)67)38(34(80-45)29-78-89(56,57)58)83-46-43(88-95(74,75)76)41(86-93(68,69)70)39(84-91(62,63)64)35(81-46)30-79-90(59,60)61/h27,32,34-46H,9-26,28-30H2,1-8H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/t32?,34-,35-,36?,37?,38-,39+,40+,41+,42-,43-,44?,45+,46+,49?,50+,51?,52-,53?/m1/s1
InChIKey
MHUHDBLQGMXHCR-LZKQLAKSSA-N
Compound name
undecyl (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

1508.3151 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1509.3224 233.9
[M+Na]+ 1531.3043 243.3
[M-H]- 1507.3078 239.3
[M+NH4]+ 1526.3489 238.9
[M+K]+ 1547.2783 228.2
[M+H-H2O]+ 1491.3124 235.0
[M+HCOO]- 1553.3133 240.8
[M+CH3COO]- 1567.3290 243.9
[M+Na-2H]- 1529.2898 261.4
[M]+ 1508.3146 247.6
[M]- 1508.3156 247.6
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.