CID 21119731

3'-o-benzoyl-2'-deoxyuridine

Structural Information

Molecular Formula
C16H16N2O6
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C16H16N2O6/c19-9-12-11(24-15(21)10-4-2-1-3-5-10)8-14(23-12)18-7-6-13(20)17-16(18)22/h1-7,11-12,14,19H,8-9H2,(H,17,20,22)/t11-,12+,14+/m0/s1
InChIKey
BAVPJAHZOFCPIE-OUCADQQQSA-N
Compound name
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

332.10083 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.108106 172.1
[M+Na]+ 355.090048 179.5
[M-H]- 331.093554 177.9
[M+NH4]+ 350.134653 181.6
[M+K]+ 371.063988 176.5
[M+H-H2O]+ 315.098090 163.1
[M+HCOO]- 377.099031 189.0
[M+CH3COO]- 391.114681 201.2
[M+Na-2H]- 353.075496 172.8
[M]+ 332.10028142 172.4
[M]- 332.10137858 172.4
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

patents stripe