CID 3001827

5'-o-benzoyl-2',3'-didehydro-3'-deoxy-4-thiothymidine

Structural Information

Molecular Formula
C17H16N2O4S
SMILES
CC1=CN(C(=O)NC1=S)[C@H]2C=C[C@H](O2)COC(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H16N2O4S/c1-11-9-19(17(21)18-15(11)24)14-8-7-13(23-14)10-22-16(20)12-5-3-2-4-6-12/h2-9,13-14H,10H2,1H3,(H,18,21,24)/t13-,14+/m0/s1
InChIKey
HBJGNAVCDXTUHW-UONOGXRCSA-N
Compound name
[(2S,5R)-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.08307 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.09035 178.3
[M+Na]+ 367.07229 187.8
[M-H]- 343.07579 185.9
[M+NH4]+ 362.11689 189.3
[M+K]+ 383.04623 183.0
[M+H-H2O]+ 327.08033 170.1
[M+HCOO]- 389.08127 193.0
[M+CH3COO]- 403.09692 205.0
[M+Na-2H]- 365.05774 177.0
[M]+ 344.08252 181.8
[M]- 344.08362 181.8
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

No patent data available for this compound.