PubChemLite - Schembl5417030 (C27H27N7O)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)NC2=NC=CC(=N2)C3=C(N=C4N3C=CC=C4N5CCOCC5)C6=CC=C(C=C6)C#N

InChI

InChI=1S/C27H27N7O/c28-18-19-7-9-20(10-8-19)24-25(22-11-12-29-27(31-22)30-21-4-1-2-5-21)34-13-3-6-23(26(34)32-24)33-14-16-35-17-15-33/h3,6-13,21H,1-2,4-5,14-17H2,(H,29,30,31)

InChIKey

FTFUULGTMRAHAY-UHFFFAOYSA-N

Compound name

4-[3-[2-(cyclopentylamino)pyrimidin-4-yl]-8-morpholin-4-ylimidazo[1,2-a]pyridin-2-yl]benzonitrile

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]+	466.23500	203.7
[M+Na]+	488.21694	210.9
[M-H]-	464.22044	208.7
[M+NH4]+	483.26154	204.9
[M+K]+	504.19088	199.5
[M+H-H2O]+	448.22498	182.3
[M+HCOO]-	510.22592	212.2
[M+CH3COO]-	524.24157	207.7
[M+Na-2H]-	486.20239	200.7
[M]+	465.22717	193.9
[M]-	465.22827	193.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.23500

203.7

[M+Na]+

488.21694

210.9

[M-H]-

464.22044

208.7

[M+NH4]+

483.26154

204.9

[M+K]+

504.19088

199.5

[M+H-H2O]+

448.22498

182.3

[M+HCOO]-

510.22592

212.2

[M+CH3COO]-

524.24157

207.7

[M+Na-2H]-

486.20239

200.7

[M]+

465.22717

193.9

[M]-

465.22827

193.9

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

Schembl5417030

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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