PubChemLite - 3-pyridinecarboxylic acid, 4-[[2-(5-chloro-2-fluorophenyl)-7-[methyl(phenylmethyl)amino]pyrido[2,3-d]pyrimidin-4-yl]amino]-, methyl ester (C28H22ClFN6O2)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC=CC=C1)C2=NC3=C(C=C2)C(=NC(=N3)C4=C(C=CC(=C4)Cl)F)NC5=C(C=NC=C5)C(=O)OC

InChI

InChI=1S/C28H22ClFN6O2/c1-36(16-17-6-4-3-5-7-17)24-11-9-19-25(32-23-12-13-31-15-21(23)28(37)38-2)34-27(35-26(19)33-24)20-14-18(29)8-10-22(20)30/h3-15H,16H2,1-2H3,(H,31,32,33,34,35)

InChIKey

LXQYTOVGXFVAQP-UHFFFAOYSA-N

Compound name

methyl 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-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]+	529.15498	226.8
[M+Na]+	551.13692	234.5
[M-H]-	527.14042	234.6
[M+NH4]+	546.18152	227.6
[M+K]+	567.11086	225.9
[M+H-H2O]+	511.14496	210.3
[M+HCOO]-	573.14590	238.5
[M+CH3COO]-	587.16155	232.5
[M+Na-2H]-	549.12237	230.0
[M]+	528.14715	230.6
[M]-	528.14825	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.15498

226.8

[M+Na]+

551.13692

234.5

[M-H]-

527.14042

234.6

[M+NH4]+

546.18152

227.6

[M+K]+

567.11086

225.9

[M+H-H2O]+

511.14496

210.3

[M+HCOO]-

573.14590

238.5

[M+CH3COO]-

587.16155

232.5

[M+Na-2H]-

549.12237

230.0

[M]+

528.14715

230.6

[M]-

528.14825

230.6

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

3-pyridinecarboxylic acid, 4-[[2-(5-chloro-2-fluorophenyl)-7-[methyl(phenylmethyl)amino]pyrido[2,3-d]pyrimidin-4-yl]amino]-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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