CID 72230

5'-o-benzoyl-3'-deoxythymidine

Structural Information

Molecular Formula
C17H18N2O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COC(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H18N2O5/c1-11-9-19(17(22)18-15(11)20)14-8-7-13(24-14)10-23-16(21)12-5-3-2-4-6-12/h2-6,9,13-14H,7-8,10H2,1H3,(H,18,20,22)/t13-,14+/m0/s1
InChIKey
DCZVYXDBKVTNMI-UONOGXRCSA-N
Compound name
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

330.12158 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.12886 173.9
[M+Na]+ 353.11080 181.6
[M-H]- 329.11430 180.8
[M+NH4]+ 348.15540 184.4
[M+K]+ 369.08474 178.5
[M+H-H2O]+ 313.11884 164.6
[M+HCOO]- 375.11978 191.8
[M+CH3COO]- 389.13543 204.0
[M+Na-2H]- 351.09625 174.3
[M]+ 330.12103 175.0
[M]- 330.12213 175.0
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