PubChemLite - 5-pyrimidinecarboxylic acid, 4-(2-chlorophenyl)-6-[3-(cyclopentylamino)-3-oxopropyl]-1,4-dihydro-2-(2-pyridinyl)-, methyl ester (C25H27ClN4O3)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=C(NC(=NC1C2=CC=CC=C2Cl)C3=CC=CC=N3)CCC(=O)NC4CCCC4

InChI

InChI=1S/C25H27ClN4O3/c1-33-25(32)22-19(13-14-21(31)28-16-8-2-3-9-16)29-24(20-12-6-7-15-27-20)30-23(22)17-10-4-5-11-18(17)26/h4-7,10-12,15-16,23H,2-3,8-9,13-14H2,1H3,(H,28,31)(H,29,30)

InChIKey

CXGHDBOAARQMQH-UHFFFAOYSA-N

Compound name

methyl 4-(2-chlorophenyl)-6-[3-(cyclopentylamino)-3-oxopropyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate

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]+	467.18443	211.4
[M+Na]+	489.16637	214.9
[M-H]-	465.16987	217.9
[M+NH4]+	484.21097	216.0
[M+K]+	505.14031	207.4
[M+H-H2O]+	449.17441	199.2
[M+HCOO]-	511.17535	220.8
[M+CH3COO]-	525.19100	217.1
[M+Na-2H]-	487.15182	207.7
[M]+	466.17660	209.9
[M]-	466.17770	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.18443

211.4

[M+Na]+

489.16637

214.9

[M-H]-

465.16987

217.9

[M+NH4]+

484.21097

216.0

[M+K]+

505.14031

207.4

[M+H-H2O]+

449.17441

199.2

[M+HCOO]-

511.17535

220.8

[M+CH3COO]-

525.19100

217.1

[M+Na-2H]-

487.15182

207.7

[M]+

466.17660

209.9

[M]-

466.17770

209.9

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

5-pyrimidinecarboxylic acid, 4-(2-chlorophenyl)-6-[3-(cyclopentylamino)-3-oxopropyl]-1,4-dihydro-2-(2-pyridinyl)-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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