PubChemLite - Schembl14491157 (C26H29N9)

Structural Information

Molecular Formula

SMILES

CCCCNC1=CC=CN2C1=NC(=C2C3=NC(=NC=C3)NC4CCCC4)C5=CC(=CC=C5)N=[N+]=[N-]

InChI

InChI=1S/C26H29N9/c1-2-3-14-28-22-12-7-16-35-24(21-13-15-29-26(31-21)30-19-9-4-5-10-19)23(32-25(22)35)18-8-6-11-20(17-18)33-34-27/h6-8,11-13,15-17,19,28H,2-5,9-10,14H2,1H3,(H,29,30,31)

InChIKey

ZMYVMTMGMQNEIO-UHFFFAOYSA-N

Compound name

2-(3-azidophenyl)-N-butyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]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]+	468.26186	204.4
[M+Na]+	490.24380	207.8
[M-H]-	466.24730	215.7
[M+NH4]+	485.28840	210.3
[M+K]+	506.21774	195.4
[M+H-H2O]+	450.25184	194.2
[M+HCOO]-	512.25278	229.9
[M+CH3COO]-	526.26843	243.3
[M+Na-2H]-	488.22925	211.6
[M]+	467.25403	201.7
[M]-	467.25513	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.26186

204.4

[M+Na]+

490.24380

207.8

[M-H]-

466.24730

215.7

[M+NH4]+

485.28840

210.3

[M+K]+

506.21774

195.4

[M+H-H2O]+

450.25184

194.2

[M+HCOO]-

512.25278

229.9

[M+CH3COO]-

526.26843

243.3

[M+Na-2H]-

488.22925

211.6

[M]+

467.25403

201.7

[M]-

467.25513

201.7

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

Schembl14491157

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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