5-benzoyluridine (C16H16N2O7)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)C2=CN(C(=O)NC2=O)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

InChI

InChI=1S/C16H16N2O7/c19-7-10-12(21)13(22)15(25-10)18-6-9(14(23)17-16(18)24)11(20)8-4-2-1-3-5-8/h1-6,10,12-13,15,19,21-22H,7H2,(H,17,23,24)/t10-,12-,13-,15-/m1/s1

InChIKey

ANFJQBUYDIHRPP-BPGGGUHBSA-N

Compound name

5-benzoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	349.103036	175.7
[M+Na]+	371.084978	183.5
[M-H]-	347.088484	179.6
[M+NH4]+	366.129583	183.6
[M+K]+	387.058918	180.0
[M+H-H2O]+	331.093020	167.5
[M+HCOO]-	393.093961	189.7
[M+CH3COO]-	407.109611	203.0
[M+Na-2H]-	369.070426	174.4
[M]+	348.09521142	175.0
[M]-	348.09630858	175.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.103036

175.7

[M+Na]+

371.084978

183.5

[M-H]-

347.088484

179.6

[M+NH4]+

366.129583

183.6

[M+K]+

387.058918

180.0

[M+H-H2O]+

331.093020

167.5

[M+HCOO]-

393.093961

189.7

[M+CH3COO]-

407.109611

203.0

[M+Na-2H]-

369.070426

174.4

[M]+

348.09521142

175.0

[M]-

348.09630858

175.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

5-benzoyluridine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe