CID 453122

5-benzyloxymethyl-2',3'-dideoxycytidine

Structural Information

Molecular Formula
C17H21N3O4
SMILES
C1C[C@@H](O[C@@H]1CO)N2C=C(C(=NC2=O)N)COCC3=CC=CC=C3
InChI
InChI=1S/C17H21N3O4/c18-16-13(11-23-10-12-4-2-1-3-5-12)8-20(17(22)19-16)15-7-6-14(9-21)24-15/h1-5,8,14-15,21H,6-7,9-11H2,(H2,18,19,22)/t14-,15+/m0/s1
InChIKey
SZSJMNCJRSAILI-LSDHHAIUSA-N
Compound name
4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-(phenylmethoxymethyl)pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.1532 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.16048 176.5
[M+Na]+ 354.14242 183.2
[M-H]- 330.14592 182.7
[M+NH4]+ 349.18702 186.6
[M+K]+ 370.11636 179.6
[M+H-H2O]+ 314.15046 166.7
[M+HCOO]- 376.15140 195.4
[M+CH3COO]- 390.16705 207.5
[M+Na-2H]- 352.12787 177.7
[M]+ 331.15265 176.6
[M]- 331.15375 176.6
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.