PubChemLite - Schembl5119579 (C22H28N6O)

Structural Information

Molecular Formula

SMILES

CN(CC1=CN2C(=N1)C=CC=C2N3CCC(CC3)N)[C@H]4CCOC5=C4N=CC=C5

InChI

InChI=1S/C22H28N6O/c1-26(18-9-13-29-19-4-3-10-24-22(18)19)14-17-15-28-20(25-17)5-2-6-21(28)27-11-7-16(23)8-12-27/h2-6,10,15-16,18H,7-9,11-14,23H2,1H3/t18-/m0/s1

InChIKey

XHCMSOUAKOZYQB-SFHVURJKSA-N

Compound name

(4S)-N-[[5-(4-aminopiperidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl]-N-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	194.1
[M+Na]+	415.22167	198.9
[M-H]-	391.22517	200.7
[M+NH4]+	410.26627	201.3
[M+K]+	431.19561	193.6
[M+H-H2O]+	375.22971	180.9
[M+HCOO]-	437.23065	207.0
[M+CH3COO]-	451.24630	201.2
[M+Na-2H]-	413.20712	196.0
[M]+	392.23190	190.3
[M]-	392.23300	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.23973

194.1

[M+Na]+

415.22167

198.9

[M-H]-

391.22517

200.7

[M+NH4]+

410.26627

201.3

[M+K]+

431.19561

193.6

[M+H-H2O]+

375.22971

180.9

[M+HCOO]-

437.23065

207.0

[M+CH3COO]-

451.24630

201.2

[M+Na-2H]-

413.20712

196.0

[M]+

392.23190

190.3

[M]-

392.23300

190.3

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

Schembl5119579

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe