CID 451834

3'-mesyl-ddt

Structural Information

Molecular Formula
C11H16N2O7S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OS(=O)(=O)C
InChI
InChI=1S/C11H16N2O7S/c1-6-4-13(11(16)12-10(6)15)9-3-7(8(5-14)19-9)20-21(2,17)18/h4,7-9,14H,3,5H2,1-2H3,(H,12,15,16)/t7-,8+,9+/m0/s1
InChIKey
FUTVTSDLQPMPRT-DJLDLDEBSA-N
Compound name
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

39
Patents

320.0678 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.07508 166.7
[M+Na]+ 343.05702 176.3
[M-H]- 319.06052 170.0
[M+NH4]+ 338.10162 178.3
[M+K]+ 359.03096 174.0
[M+H-H2O]+ 303.06506 160.7
[M+HCOO]- 365.06600 178.9
[M+CH3COO]- 379.08165 197.0
[M+Na-2H]- 341.04247 167.2
[M]+ 320.06725 171.5
[M]- 320.06835 171.5
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.