PubChemLite - Schembl2211603 (C24H24ClFN8O)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(C=CN=C1)NC2=NC(=NC3=C2C=CC(=N3)NCCN(C)C)C4=C(C=CC(=C4)Cl)F

InChI

InChI=1S/C24H24ClFN8O/c1-27-24(35)17-13-28-9-8-19(17)30-21-15-5-7-20(29-10-11-34(2)3)31-22(15)33-23(32-21)16-12-14(25)4-6-18(16)26/h4-9,12-13H,10-11H2,1-3H3,(H,27,35)(H2,28,29,30,31,32,33)

InChIKey

JIDJSRUDHDPBOP-UHFFFAOYSA-N

Compound name

4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide

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]+	495.18184	218.4
[M+Na]+	517.16378	225.7
[M-H]-	493.16728	223.9
[M+NH4]+	512.20838	221.2
[M+K]+	533.13772	217.9
[M+H-H2O]+	477.17182	204.1
[M+HCOO]-	539.17276	232.9
[M+CH3COO]-	553.18841	224.6
[M+Na-2H]-	515.14923	223.0
[M]+	494.17401	221.5
[M]-	494.17511	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.18184

218.4

[M+Na]+

517.16378

225.7

[M-H]-

493.16728

223.9

[M+NH4]+

512.20838

221.2

[M+K]+

533.13772

217.9

[M+H-H2O]+

477.17182

204.1

[M+HCOO]-

539.17276

232.9

[M+CH3COO]-

553.18841

224.6

[M+Na-2H]-

515.14923

223.0

[M]+

494.17401

221.5

[M]-

494.17511

221.5

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

Schembl2211603

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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