PubChemLite - N^4-benzyl-mmdcyd (C19H25N3O4)

Structural Information

Molecular Formula

SMILES

COCC1=CN(C(=O)N=C1NCC2=CC=CC=C2)[C@@H]3C[C@@H]([C@H](C3)O)CO

InChI

InChI=1S/C19H25N3O4/c1-26-12-15-10-22(16-7-14(11-23)17(24)8-16)19(25)21-18(15)20-9-13-5-3-2-4-6-13/h2-6,10,14,16-17,23-24H,7-9,11-12H2,1H3,(H,20,21,25)/t14-,16-,17+/m1/s1

InChIKey

IRLIYKAKBQTVCI-OIISXLGYSA-N

Compound name

4-(benzylamino)-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]+	360.19178	184.2
[M+Na]+	382.17372	190.1
[M-H]-	358.17722	188.9
[M+NH4]+	377.21832	194.2
[M+K]+	398.14766	185.0
[M+H-H2O]+	342.18176	174.4
[M+HCOO]-	404.18270	202.4
[M+CH3COO]-	418.19835	212.8
[M+Na-2H]-	380.15917	183.8
[M]+	359.18395	183.9
[M]-	359.18505	183.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.19178

184.2

[M+Na]+

382.17372

190.1

[M-H]-

358.17722

188.9

[M+NH4]+

377.21832

194.2

[M+K]+

398.14766

185.0

[M+H-H2O]+

342.18176

174.4

[M+HCOO]-

404.18270

202.4

[M+CH3COO]-

418.19835

212.8

[M+Na-2H]-

380.15917

183.8

[M]+

359.18395

183.9

[M]-

359.18505

183.9

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

N^4-benzyl-mmdcyd

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe