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

11
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 189.6
[M+Na]+ 419.08834 200.6
[M+NH4]+ 414.13294 192.8
[M+K]+ 435.06228 197.8
[M-H]- 395.09184 191.2
[M+Na-2H]- 417.07379 192.7
[M]+ 396.09857 191.8
[M]- 396.09967 191.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe