PubChemLite - Schembl5422821 (C31H37N7)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)NC2=CC=CN3C2=NC(=C3C4=NC(=NC=C4)NC5CCCC5)C6=CC(=CC=C6)NCC7CC7

InChI

InChI=1S/C31H37N7/c1-2-9-23(8-1)34-27-13-6-18-38-29(26-16-17-32-31(36-26)35-24-10-3-4-11-24)28(37-30(27)38)22-7-5-12-25(19-22)33-20-21-14-15-21/h5-7,12-13,16-19,21,23-24,33-34H,1-4,8-11,14-15,20H2,(H,32,35,36)

InChIKey

XRRWJGUQMQQIIP-UHFFFAOYSA-N

Compound name

N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-[3-(cyclopropylmethylamino)phenyl]imidazo[1,2-a]pyridin-8-amine

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]+	508.31832	203.5
[M+Na]+	530.30026	207.8
[M-H]-	506.30376	217.6
[M+NH4]+	525.34486	205.0
[M+K]+	546.27420	198.7
[M+H-H2O]+	490.30830	193.1
[M+HCOO]-	552.30924	222.6
[M+CH3COO]-	566.32489	209.9
[M+Na-2H]-	528.28571	201.0
[M]+	507.31049	201.6
[M]-	507.31159	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.31832

203.5

[M+Na]+

530.30026

207.8

[M-H]-

506.30376

217.6

[M+NH4]+

525.34486

205.0

[M+K]+

546.27420

198.7

[M+H-H2O]+

490.30830

193.1

[M+HCOO]-

552.30924

222.6

[M+CH3COO]-

566.32489

209.9

[M+Na-2H]-

528.28571

201.0

[M]+

507.31049

201.6

[M]-

507.31159

201.6

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

Schembl5422821

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe