PubChemLite - N-p-toluoyl-5-fluoro-2'-deoxycytidine (C17H18FN3O5)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)NC2=NC(=O)N(C=C2F)[C@H]3C[C@@H]([C@H](O3)CO)O

InChI

InChI=1S/C17H18FN3O5/c1-9-2-4-10(5-3-9)16(24)19-15-11(18)7-21(17(25)20-15)14-6-12(23)13(8-22)26-14/h2-5,7,12-14,22-23H,6,8H2,1H3,(H,19,20,24,25)/t12-,13+,14+/m0/s1

InChIKey

VCRXENKFMIAZPE-BFHYXJOUSA-N

Compound name

N-[5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzamide

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]+	364.13033	182.5
[M+Na]+	386.11227	190.4
[M-H]-	362.11577	187.6
[M+NH4]+	381.15687	191.2
[M+K]+	402.08621	186.7
[M+H-H2O]+	346.12031	172.7
[M+HCOO]-	408.12125	198.7
[M+CH3COO]-	422.13690	213.2
[M+Na-2H]-	384.09772	181.3
[M]+	363.12250	181.8
[M]-	363.12360	181.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.13033

182.5

[M+Na]+

386.11227

190.4

[M-H]-

362.11577

187.6

[M+NH4]+

381.15687

191.2

[M+K]+

402.08621

186.7

[M+H-H2O]+

346.12031

172.7

[M+HCOO]-

408.12125

198.7

[M+CH3COO]-

422.13690

213.2

[M+Na-2H]-

384.09772

181.3

[M]+

363.12250

181.8

[M]-

363.12360

181.8

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

N-p-toluoyl-5-fluoro-2'-deoxycytidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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