PubChemLite - Schembl2492946 (C26H28ClFN8O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H28ClFN8O2/c1-15(37)13-31-26(38)19-14-29-9-8-21(19)32-23-17-5-7-22(30-10-11-36(2)3)33-24(17)35-25(34-23)18-12-16(27)4-6-20(18)28/h4-9,12,14-15,37H,10-11,13H2,1-3H3,(H,31,38)(H2,29,30,32,33,34,35)

InChIKey

OZHXLAJVUYBQLA-UHFFFAOYSA-N

Compound name

4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(2-hydroxypropyl)pyridine-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]+	539.20808	226.5
[M+Na]+	561.19002	231.8
[M-H]-	537.19352	230.7
[M+NH4]+	556.23462	226.8
[M+K]+	577.16396	224.8
[M+H-H2O]+	521.19806	212.7
[M+HCOO]-	583.19900	238.3
[M+CH3COO]-	597.21465	260.7
[M+Na-2H]-	559.17547	229.4
[M]+	538.20025	229.5
[M]-	538.20135	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.20808

226.5

[M+Na]+

561.19002

231.8

[M-H]-

537.19352

230.7

[M+NH4]+

556.23462

226.8

[M+K]+

577.16396

224.8

[M+H-H2O]+

521.19806

212.7

[M+HCOO]-

583.19900

238.3

[M+CH3COO]-

597.21465

260.7

[M+Na-2H]-

559.17547

229.4

[M]+

538.20025

229.5

[M]-

538.20135

229.5

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

Schembl2492946

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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