PubChemLite - Schembl2494198 (C23H21ClFN7O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H21ClFN7O2/c1-26-23(33)16-12-27-8-7-18(16)29-20-14-4-6-19(28-9-10-34-2)30-21(14)32-22(31-20)15-11-13(24)3-5-17(15)25/h3-8,11-12H,9-10H2,1-2H3,(H,26,33)(H2,27,28,29,30,31,32)

InChIKey

UJCFTDYWBBIQSV-UHFFFAOYSA-N

Compound name

4-[[2-(5-chloro-2-fluorophenyl)-7-(2-methoxyethylamino)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]+	482.15018	213.5
[M+Na]+	504.13212	221.7
[M-H]-	480.13562	217.7
[M+NH4]+	499.17672	216.4
[M+K]+	520.10606	213.3
[M+H-H2O]+	464.14016	199.4
[M+HCOO]-	526.14110	226.9
[M+CH3COO]-	540.15675	219.9
[M+Na-2H]-	502.11757	218.5
[M]+	481.14235	216.8
[M]-	481.14345	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.15018

213.5

[M+Na]+

504.13212

221.7

[M-H]-

480.13562

217.7

[M+NH4]+

499.17672

216.4

[M+K]+

520.10606

213.3

[M+H-H2O]+

464.14016

199.4

[M+HCOO]-

526.14110

226.9

[M+CH3COO]-

540.15675

219.9

[M+Na-2H]-

502.11757

218.5

[M]+

481.14235

216.8

[M]-

481.14345

216.8

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

Schembl2494198

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe