CID 98028

5'-o-tosylthymidine

Structural Information

Molecular Formula
C17H20N2O7S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O
InChI
InChI=1S/C17H20N2O7S/c1-10-3-5-12(6-4-10)27(23,24)25-9-14-13(20)7-15(26-14)19-8-11(2)16(21)18-17(19)22/h3-6,8,13-15,20H,7,9H2,1-2H3,(H,18,21,22)
InChIKey
RSEWNGNFIIXLHN-UHFFFAOYSA-N
Compound name
[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

396.09912 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.10640 188.4
[M+Na]+ 419.08834 197.5
[M-H]- 395.09184 195.0
[M+NH4]+ 414.13294 196.6
[M+K]+ 435.06228 193.9
[M+H-H2O]+ 379.09638 181.0
[M+HCOO]- 441.09732 200.1
[M+CH3COO]- 455.11297 212.5
[M+Na-2H]- 417.07379 187.8
[M]+ 396.09857 193.2
[M]- 396.09967 193.2
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.