PubChemLite - Schembl5123050 (C22H28N6O)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=CC=CC3=NC(=CN32)CN(C)C4CCOC5=C4N=CC=C5

InChI

InChI=1S/C22H28N6O/c1-25-10-12-27(13-11-25)21-7-3-6-20-24-17(16-28(20)21)15-26(2)18-8-14-29-19-5-4-9-23-22(18)19/h3-7,9,16,18H,8,10-15H2,1-2H3

InChIKey

AGHNTPUDEVDRNI-UHFFFAOYSA-N

Compound name

N-methyl-N-[[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-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]+	393.23973	197.2
[M+Na]+	415.22167	202.8
[M-H]-	391.22517	202.7
[M+NH4]+	410.26627	203.4
[M+K]+	431.19561	197.3
[M+H-H2O]+	375.22971	183.0
[M+HCOO]-	437.23065	208.1
[M+CH3COO]-	451.24630	204.1
[M+Na-2H]-	413.20712	198.6
[M]+	392.23190	195.0
[M]-	392.23300	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.23973

197.2

[M+Na]+

415.22167

202.8

[M-H]-

391.22517

202.7

[M+NH4]+

410.26627

203.4

[M+K]+

431.19561

197.3

[M+H-H2O]+

375.22971

183.0

[M+HCOO]-

437.23065

208.1

[M+CH3COO]-

451.24630

204.1

[M+Na-2H]-

413.20712

198.6

[M]+

392.23190

195.0

[M]-

392.23300

195.0

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

Schembl5123050

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe