CID 452586

T-glucoside disulfate

Structural Information

Molecular Formula
C53H95N3O16S2
SMILES
CCCCCCCCCCCCCC(=O)OC1C(C(OC(C1OS(=O)(=O)O)COS(=O)(=O)O)N2C=C(C(=O)NC2=O)C)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C53H95N3O16S2/c1-5-8-11-14-17-20-22-25-28-31-34-37-46(58)69-43(36-33-30-27-24-19-16-13-10-7-3)39-45(57)54-48-50(71-47(59)38-35-32-29-26-23-21-18-15-12-9-6-2)49(72-74(65,66)67)44(41-68-73(62,63)64)70-52(48)56-40-42(4)51(60)55-53(56)61/h40,43-44,48-50,52H,5-39,41H2,1-4H3,(H,54,57)(H,55,60,61)(H,62,63,64)(H,65,66,67)
InChIKey
PFPXZRPQMMXOPE-UHFFFAOYSA-N
Compound name
[2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-sulfooxy-6-(sulfooxymethyl)-3-(3-tetradecanoyloxytetradecanoylamino)oxan-4-yl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1093.6154 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1094.6227 336.4
[M+Na]+ 1116.6046 337.5
[M-H]- 1092.6081 335.7
[M+NH4]+ 1111.6492 348.5
[M+K]+ 1132.5786 341.6
[M+H-H2O]+ 1076.6127 334.3
[M+HCOO]- 1138.6136 342.1
[M+CH3COO]- 1152.6293 336.3
[M+Na-2H]- 1114.5901 324.9
[M]+ 1093.6149 320.0
[M]- 1093.6159 320.0
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.