PubChemLite - Schembl9780688 (C18H20FN3O5)

Structural Information

Molecular Formula

SMILES

CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3=CC=CC=C3F)O

InChI

InChI=1S/C18H20FN3O5/c1-2-10-9-22(18(26)21-16(10)24)15-7-13(23)14(27-15)8-20-17(25)11-5-3-4-6-12(11)19/h3-6,9,13-15,23H,2,7-8H2,1H3,(H,20,25)(H,21,24,26)/t13-,14+,15+/m0/s1

InChIKey

AOMSYKDWASUDIA-RRFJBIMHSA-N

Compound name

N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-fluorobenzamide

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]+	378.14598	186.5
[M+Na]+	400.12792	194.1
[M-H]-	376.13142	191.3
[M+NH4]+	395.17252	194.5
[M+K]+	416.10186	189.7
[M+H-H2O]+	360.13596	176.5
[M+HCOO]-	422.13690	202.5
[M+CH3COO]-	436.15255	215.6
[M+Na-2H]-	398.11337	184.7
[M]+	377.13815	185.4
[M]-	377.13925	185.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.14598

186.5

[M+Na]+

400.12792

194.1

[M-H]-

376.13142

191.3

[M+NH4]+

395.17252

194.5

[M+K]+

416.10186

189.7

[M+H-H2O]+

360.13596

176.5

[M+HCOO]-

422.13690

202.5

[M+CH3COO]-

436.15255

215.6

[M+Na-2H]-

398.11337

184.7

[M]+

377.13815

185.4

[M]-

377.13925

185.4

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

Schembl9780688

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe