PubChemLite - 5-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-n1,n1-dimethyl-benzene-1,3-dicarboxamide (C25H24ClN5O5)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)C1=CC(=CC(=C1)C(=O)N)N(CC2=CC(=CC=C2)Cl)C(=O)CC(=O)C3=NC=CC(=N3)OC

InChI

InChI=1S/C25H24ClN5O5/c1-30(2)25(35)17-10-16(23(27)34)11-19(12-17)31(14-15-5-4-6-18(26)9-15)22(33)13-20(32)24-28-8-7-21(29-24)36-3/h4-12H,13-14H2,1-3H3,(H2,27,34)

InChIKey

BACWWFBWMZUTDF-UHFFFAOYSA-N

Compound name

5-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide

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]+	510.15388	217.7
[M+Na]+	532.13582	221.7
[M-H]-	508.13932	227.0
[M+NH4]+	527.18042	221.4
[M+K]+	548.10976	219.6
[M+H-H2O]+	492.14386	206.1
[M+HCOO]-	554.14480	233.8
[M+CH3COO]-	568.16045	255.0
[M+Na-2H]-	530.12127	215.4
[M]+	509.14605	224.4
[M]-	509.14715	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.15388

217.7

[M+Na]+

532.13582

221.7

[M-H]-

508.13932

227.0

[M+NH4]+

527.18042

221.4

[M+K]+

548.10976

219.6

[M+H-H2O]+

492.14386

206.1

[M+HCOO]-

554.14480

233.8

[M+CH3COO]-

568.16045

255.0

[M+Na-2H]-

530.12127

215.4

[M]+

509.14605

224.4

[M]-

509.14715

224.4

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

5-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-n1,n1-dimethyl-benzene-1,3-dicarboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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