PubChemLite - Chembl389553 (C31H36N6O)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)NC2=CC=CN3C2=NC(=C3C4=NC(=NC=C4)NC5CCCC5)C6=CC=C(C=C6)OCC7CC7

InChI

InChI=1S/C31H36N6O/c1-2-7-23(6-1)33-27-10-5-19-37-29(26-17-18-32-31(35-26)34-24-8-3-4-9-24)28(36-30(27)37)22-13-15-25(16-14-22)38-20-21-11-12-21/h5,10,13-19,21,23-24,33H,1-4,6-9,11-12,20H2,(H,32,34,35)

InChIKey

ZVFBUFIJHUDYHP-UHFFFAOYSA-N

Compound name

N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-[4-(cyclopropylmethoxy)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]+	509.30235	208.6
[M+Na]+	531.28429	213.3
[M-H]-	507.28779	222.5
[M+NH4]+	526.32889	210.1
[M+K]+	547.25823	204.7
[M+H-H2O]+	491.29233	198.0
[M+HCOO]-	553.29327	226.5
[M+CH3COO]-	567.30892	214.9
[M+Na-2H]-	529.26974	204.4
[M]+	508.29452	207.9
[M]-	508.29562	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.30235

208.6

[M+Na]+

531.28429

213.3

[M-H]-

507.28779

222.5

[M+NH4]+

526.32889

210.1

[M+K]+

547.25823

204.7

[M+H-H2O]+

491.29233

198.0

[M+HCOO]-

553.29327

226.5

[M+CH3COO]-

567.30892

214.9

[M+Na-2H]-

529.26974

204.4

[M]+

508.29452

207.9

[M]-

508.29562

207.9

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

Chembl389553

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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