PubChemLite - Schembl9780533 (C18H21N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H21N3O5/c1-2-11-10-21(18(25)20-17(11)24)15-8-13(22)14(26-15)9-19-16(23)12-6-4-3-5-7-12/h3-7,10,13-15,22H,2,8-9H2,1H3,(H,19,23)(H,20,24,25)/t13-,14+,15+/m0/s1

InChIKey

YBIPXNGIZQPUCU-RRFJBIMHSA-N

Compound name

N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]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]+	360.15541	183.2
[M+Na]+	382.13735	189.8
[M-H]-	358.14085	189.0
[M+NH4]+	377.18195	191.7
[M+K]+	398.11129	185.8
[M+H-H2O]+	342.14539	173.8
[M+HCOO]-	404.14633	200.3
[M+CH3COO]-	418.16198	211.5
[M+Na-2H]-	380.12280	182.6
[M]+	359.14758	182.6
[M]-	359.14868	182.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.15541

183.2

[M+Na]+

382.13735

189.8

[M-H]-

358.14085

189.0

[M+NH4]+

377.18195

191.7

[M+K]+

398.11129

185.8

[M+H-H2O]+

342.14539

173.8

[M+HCOO]-

404.14633

200.3

[M+CH3COO]-

418.16198

211.5

[M+Na-2H]-

380.12280

182.6

[M]+

359.14758

182.6

[M]-

359.14868

182.6

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

Schembl9780533

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe