PubChemLite - Chembl24782 (C24H27Cl2N7O)

Structural Information

Molecular Formula

SMILES

CCN(CC)CC1=C(C=CC(=C1)NC2=NC(=NC(=C2)C)NC3=NC4=CC(=C(C=C4N3)Cl)Cl)OC

InChI

InChI=1S/C24H27Cl2N7O/c1-5-33(6-2)13-15-10-16(7-8-21(15)34-4)28-22-9-14(3)27-23(31-22)32-24-29-19-11-17(25)18(26)12-20(19)30-24/h7-12H,5-6,13H2,1-4H3,(H3,27,28,29,30,31,32)

InChIKey

GQKXOJRQOKAXGZ-UHFFFAOYSA-N

Compound name

2-N-(5,6-dichloro-1H-benzimidazol-2-yl)-4-N-[3-(diethylaminomethyl)-4-methoxyphenyl]-6-methylpyrimidine-2,4-diamine

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]+	500.17268	219.9
[M+Na]+	522.15462	229.3
[M-H]-	498.15812	225.5
[M+NH4]+	517.19922	225.3
[M+K]+	538.12856	220.6
[M+H-H2O]+	482.16266	207.8
[M+HCOO]-	544.16360	230.8
[M+CH3COO]-	558.17925	226.9
[M+Na-2H]-	520.14007	221.0
[M]+	499.16485	227.9
[M]-	499.16595	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.17268

219.9

[M+Na]+

522.15462

229.3

[M-H]-

498.15812

225.5

[M+NH4]+

517.19922

225.3

[M+K]+

538.12856

220.6

[M+H-H2O]+

482.16266

207.8

[M+HCOO]-

544.16360

230.8

[M+CH3COO]-

558.17925

226.9

[M+Na-2H]-

520.14007

221.0

[M]+

499.16485

227.9

[M]-

499.16595

227.9

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

Chembl24782

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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