PubChemLite - Chembl4468405 (C23H27N5O4)

Structural Information

Molecular Formula

SMILES

CCC1=C(C=CC(=C1)NC2=CC(=O)N(C(=O)N2)CC3CCN(CC3)C(=O)C4=CC=NO4)C

InChI

InChI=1S/C23H27N5O4/c1-3-17-12-18(5-4-15(17)2)25-20-13-21(29)28(23(31)26-20)14-16-7-10-27(11-8-16)22(30)19-6-9-24-32-19/h4-6,9,12-13,16,25H,3,7-8,10-11,14H2,1-2H3,(H,26,31)

InChIKey

VYWWOMJYKDJWQT-UHFFFAOYSA-N

Compound name

6-(3-ethyl-4-methylanilino)-3-[[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]methyl]-1H-pyrimidine-2,4-dione

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]+	438.21358	207.3
[M+Na]+	460.19552	213.4
[M-H]-	436.19902	214.5
[M+NH4]+	455.24012	210.1
[M+K]+	476.16946	207.5
[M+H-H2O]+	420.20356	194.8
[M+HCOO]-	482.20450	220.9
[M+CH3COO]-	496.22015	214.1
[M+Na-2H]-	458.18097	204.7
[M]+	437.20575	206.0
[M]-	437.20685	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.21358

207.3

[M+Na]+

460.19552

213.4

[M-H]-

436.19902

214.5

[M+NH4]+

455.24012

210.1

[M+K]+

476.16946

207.5

[M+H-H2O]+

420.20356

194.8

[M+HCOO]-

482.20450

220.9

[M+CH3COO]-

496.22015

214.1

[M+Na-2H]-

458.18097

204.7

[M]+

437.20575

206.0

[M]-

437.20685

206.0

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

Chembl4468405

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe