PubChemLite - (2-chloro-4-{[(3-dimethylcarbamoyl-phenyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-methyl}-phenyl)-carbamic acid benzyl ester (C31H28ClN5O5)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)C1=CC(=CC=C1)N(CC2=CC(=C(C=C2)NC(=O)OCC3=CC=CC=C3)Cl)C(=O)CC(=O)C4=NC=CC=N4

InChI

InChI=1S/C31H28ClN5O5/c1-36(2)30(40)23-10-6-11-24(17-23)37(28(39)18-27(38)29-33-14-7-15-34-29)19-22-12-13-26(25(32)16-22)35-31(41)42-20-21-8-4-3-5-9-21/h3-17H,18-20H2,1-2H3,(H,35,41)

InChIKey

RSQWHSOFMAQSRW-UHFFFAOYSA-N

Compound name

benzyl N-[2-chloro-4-[[3-(dimethylcarbamoyl)-N-(3-oxo-3-pyrimidin-2-ylpropanoyl)anilino]methyl]phenyl]carbamate

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]+	586.18518	236.1
[M+Na]+	608.16712	237.3
[M-H]-	584.17062	247.5
[M+NH4]+	603.21172	235.7
[M+K]+	624.14106	234.3
[M+H-H2O]+	568.17516	222.1
[M+HCOO]-	630.17610	251.4
[M+CH3COO]-	644.19175	265.6
[M+Na-2H]-	606.15257	235.3
[M]+	585.17735	242.2
[M]-	585.17845	242.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.18518

236.1

[M+Na]+

608.16712

237.3

[M-H]-

584.17062

247.5

[M+NH4]+

603.21172

235.7

[M+K]+

624.14106

234.3

[M+H-H2O]+

568.17516

222.1

[M+HCOO]-

630.17610

251.4

[M+CH3COO]-

644.19175

265.6

[M+Na-2H]-

606.15257

235.3

[M]+

585.17735

242.2

[M]-

585.17845

242.2

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

(2-chloro-4-{[(3-dimethylcarbamoyl-phenyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-methyl}-phenyl)-carbamic acid benzyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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