PubChemLite - Chembl43963 (C19H23N3O5)

Structural Information

Molecular Formula

SMILES

CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)CC3=CC=CC=C3)O

InChI

InChI=1S/C19H23N3O5/c1-2-13-11-22(19(26)21-18(13)25)17-9-14(23)15(27-17)10-20-16(24)8-12-6-4-3-5-7-12/h3-7,11,14-15,17,23H,2,8-10H2,1H3,(H,20,24)(H,21,25,26)/t14-,15+,17+/m0/s1

InChIKey

FQSYFGRTCJFQKG-ZMSDIMECSA-N

Compound name

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

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]+	374.17104	187.5
[M+Na]+	396.15298	193.7
[M-H]-	372.15648	193.2
[M+NH4]+	391.19758	195.5
[M+K]+	412.12692	189.5
[M+H-H2O]+	356.16102	178.0
[M+HCOO]-	418.16196	204.3
[M+CH3COO]-	432.17761	214.5
[M+Na-2H]-	394.13843	186.5
[M]+	373.16321	187.3
[M]-	373.16431	187.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.17104

187.5

[M+Na]+

396.15298

193.7

[M-H]-

372.15648

193.2

[M+NH4]+

391.19758

195.5

[M+K]+

412.12692

189.5

[M+H-H2O]+

356.16102

178.0

[M+HCOO]-

418.16196

204.3

[M+CH3COO]-

432.17761

214.5

[M+Na-2H]-

394.13843

186.5

[M]+

373.16321

187.3

[M]-

373.16431

187.3

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

Chembl43963

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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