PubChemLite - N-benzoylcytidine (C16H17N3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H17N3O6/c20-8-10-12(21)13(22)15(25-10)19-7-6-11(18-16(19)24)17-14(23)9-4-2-1-3-5-9/h1-7,10,12-13,15,20-22H,8H2,(H,17,18,23,24)/t10-,12-,13-,15-/m1/s1

InChIKey

BNXBRFDWSPXODM-BPGGGUHBSA-N

Compound name

N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

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]+	348.11900	177.0
[M+Na]+	370.10094	183.6
[M-H]-	346.10444	181.9
[M+NH4]+	365.14554	185.3
[M+K]+	386.07488	180.6
[M+H-H2O]+	330.10898	168.1
[M+HCOO]-	392.10992	193.3
[M+CH3COO]-	406.12557	206.6
[M+Na-2H]-	368.08639	177.4
[M]+	347.11117	176.2
[M]-	347.11227	176.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

348.11900

177.0

[M+Na]+

370.10094

183.6

[M-H]-

346.10444

181.9

[M+NH4]+

365.14554

185.3

[M+K]+

386.07488

180.6

[M+H-H2O]+

330.10898

168.1

[M+HCOO]-

392.10992

193.3

[M+CH3COO]-

406.12557

206.6

[M+Na-2H]-

368.08639

177.4

[M]+

347.11117

176.2

[M]-

347.11227

176.2

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

N-benzoylcytidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe