PubChemLite - Pd-161570 (C26H35Cl2N7O)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCCNC1=NC2=NC(=C(C=C2C=N1)C3=C(C=CC=C3Cl)Cl)NC(=O)NC(C)(C)C

InChI

InChI=1S/C26H35Cl2N7O/c1-6-35(7-2)14-9-8-13-29-24-30-16-17-15-18(21-19(27)11-10-12-20(21)28)23(31-22(17)32-24)33-25(36)34-26(3,4)5/h10-12,15-16H,6-9,13-14H2,1-5H3,(H3,29,30,31,32,33,34,36)

InChIKey

MKVMEJKNLUWFSQ-UHFFFAOYSA-N

Compound name

1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea

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]+	532.23528	233.2
[M+Na]+	554.21722	238.3
[M-H]-	530.22072	236.8
[M+NH4]+	549.26182	237.3
[M+K]+	570.19116	231.4
[M+H-H2O]+	514.22526	222.1
[M+HCOO]-	576.22620	241.9
[M+CH3COO]-	590.24185	259.6
[M+Na-2H]-	552.20267	235.2
[M]+	531.22745	240.2
[M]-	531.22855	240.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.23528

233.2

[M+Na]+

554.21722

238.3

[M-H]-

530.22072

236.8

[M+NH4]+

549.26182

237.3

[M+K]+

570.19116

231.4

[M+H-H2O]+

514.22526

222.1

[M+HCOO]-

576.22620

241.9

[M+CH3COO]-

590.24185

259.6

[M+Na-2H]-

552.20267

235.2

[M]+

531.22745

240.2

[M]-

531.22855

240.2

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

Pd-161570

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe