PubChemLite - N^4-phenyl-mmdcyd (C18H23N3O4)

Structural Information

Molecular Formula

SMILES

COCC1=CN(C(=O)N=C1NC2=CC=CC=C2)[C@@H]3C[C@@H]([C@H](C3)O)CO

InChI

InChI=1S/C18H23N3O4/c1-25-11-13-9-21(15-7-12(10-22)16(23)8-15)18(24)20-17(13)19-14-5-3-2-4-6-14/h2-6,9,12,15-16,22-23H,7-8,10-11H2,1H3,(H,19,20,24)/t12-,15-,16+/m1/s1

InChIKey

UPHUYEGTTSLJBS-WQVCFCJDSA-N

Compound name

4-anilino-1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-(methoxymethyl)pyrimidin-2-one

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]+	346.17613	179.9
[M+Na]+	368.15807	186.3
[M-H]-	344.16157	184.8
[M+NH4]+	363.20267	190.5
[M+K]+	384.13201	181.3
[M+H-H2O]+	328.16611	170.3
[M+HCOO]-	390.16705	198.4
[M+CH3COO]-	404.18270	209.8
[M+Na-2H]-	366.14352	180.0
[M]+	345.16830	179.3
[M]-	345.16940	179.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

346.17613

179.9

[M+Na]+

368.15807

186.3

[M-H]-

344.16157

184.8

[M+NH4]+

363.20267

190.5

[M+K]+

384.13201

181.3

[M+H-H2O]+

328.16611

170.3

[M+HCOO]-

390.16705

198.4

[M+CH3COO]-

404.18270

209.8

[M+Na-2H]-

366.14352

180.0

[M]+

345.16830

179.3

[M]-

345.16940

179.3

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

N^4-phenyl-mmdcyd

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe