PubChemLite - Schembl14564463 (C27H20ClFN6O2)

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)O

InChI

InChI=1S/C27H20ClFN6O2/c1-35(15-16-5-3-2-4-6-16)23-10-8-18-24(31-22-11-12-30-14-20(22)27(36)37)33-26(34-25(18)32-23)19-13-17(28)7-9-21(19)29/h2-14H,15H2,1H3,(H,36,37)(H,30,31,32,33,34)

InChIKey

BOQALOCMYGFKDF-UHFFFAOYSA-N

Compound name

4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid

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]+	515.13928	221.0
[M+Na]+	537.12122	228.8
[M-H]-	513.12472	227.8
[M+NH4]+	532.16582	221.8
[M+K]+	553.09516	219.7
[M+H-H2O]+	497.12926	205.4
[M+HCOO]-	559.13020	231.8
[M+CH3COO]-	573.14585	226.7
[M+Na-2H]-	535.10667	224.6
[M]+	514.13145	223.1
[M]-	514.13255	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.13928

221.0

[M+Na]+

537.12122

228.8

[M-H]-

513.12472

227.8

[M+NH4]+

532.16582

221.8

[M+K]+

553.09516

219.7

[M+H-H2O]+

497.12926

205.4

[M+HCOO]-

559.13020

231.8

[M+CH3COO]-

573.14585

226.7

[M+Na-2H]-

535.10667

224.6

[M]+

514.13145

223.1

[M]-

514.13255

223.1

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

Schembl14564463

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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