PubChemLite - Schembl5119336 (C21H26N6O)

Structural Information

Molecular Formula

SMILES

CN(CC1=CN2C(=N1)C=CC=C2N3CCC(C3)N)[C@H]4CCOC5=C4N=CC=C5

InChI

InChI=1S/C21H26N6O/c1-25(17-8-11-28-18-4-3-9-23-21(17)18)13-16-14-27-19(24-16)5-2-6-20(27)26-10-7-15(22)12-26/h2-6,9,14-15,17H,7-8,10-13,22H2,1H3/t15?,17-/m0/s1

InChIKey

YSZFJIMJIYXXSX-LWKPJOBUSA-N

Compound name

(4S)-N-[[5-(3-aminopyrrolidin-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]+	379.22408	188.1
[M+Na]+	401.20602	194.3
[M-H]-	377.20952	196.0
[M+NH4]+	396.25062	198.1
[M+K]+	417.17996	189.7
[M+H-H2O]+	361.21406	176.6
[M+HCOO]-	423.21500	204.0
[M+CH3COO]-	437.23065	196.8
[M+Na-2H]-	399.19147	188.5
[M]+	378.21625	186.6
[M]-	378.21735	186.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.22408

188.1

[M+Na]+

401.20602

194.3

[M-H]-

377.20952

196.0

[M+NH4]+

396.25062

198.1

[M+K]+

417.17996

189.7

[M+H-H2O]+

361.21406

176.6

[M+HCOO]-

423.21500

204.0

[M+CH3COO]-

437.23065

196.8

[M+Na-2H]-

399.19147

188.5

[M]+

378.21625

186.6

[M]-

378.21735

186.6

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

Schembl5119336

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe