PubChemLite - Schembl14098339 (C22H30N6O)

Structural Information

Molecular Formula

SMILES

CN(C)CCN(C)C1=CC=CC2=NC(=CN21)CN(C)C3CCOC4=C3N=CC=C4

InChI

InChI=1S/C22H30N6O/c1-25(2)12-13-26(3)21-9-5-8-20-24-17(16-28(20)21)15-27(4)18-10-14-29-19-7-6-11-23-22(18)19/h5-9,11,16,18H,10,12-15H2,1-4H3

InChIKey

HWFAYFXHYTYUFG-UHFFFAOYSA-N

Compound name

N'-[2-[[3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl(methyl)amino]methyl]imidazo[1,2-a]pyridin-5-yl]-N,N,N'-trimethylethane-1,2-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]+	395.25538	197.6
[M+Na]+	417.23732	202.5
[M-H]-	393.24082	206.0
[M+NH4]+	412.28192	207.8
[M+K]+	433.21126	200.7
[M+H-H2O]+	377.24536	185.3
[M+HCOO]-	439.24630	217.6
[M+CH3COO]-	453.26195	206.6
[M+Na-2H]-	415.22277	201.5
[M]+	394.24755	202.4
[M]-	394.24865	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.25538

197.6

[M+Na]+

417.23732

202.5

[M-H]-

393.24082

206.0

[M+NH4]+

412.28192

207.8

[M+K]+

433.21126

200.7

[M+H-H2O]+

377.24536

185.3

[M+HCOO]-

439.24630

217.6

[M+CH3COO]-

453.26195

206.6

[M+Na-2H]-

415.22277

201.5

[M]+

394.24755

202.4

[M]-

394.24865

202.4

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

Schembl14098339

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe