PubChemLite - Schembl5122933 (C21H24N6O2)

Structural Information

Molecular Formula

SMILES

CN(CC1=CN2C(=N1)C=CC=C2N3CCNC(=O)C3)[C@H]4CCOC5=C4N=CC=C5

InChI

InChI=1S/C21H24N6O2/c1-25(16-7-11-29-17-4-3-8-23-21(16)17)12-15-13-27-18(24-15)5-2-6-20(27)26-10-9-22-19(28)14-26/h2-6,8,13,16H,7,9-12,14H2,1H3,(H,22,28)/t16-/m0/s1

InChIKey

XURUBRWFUKIQEC-INIZCTEOSA-N

Compound name

4-[2-[[[(4S)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl]-methylamino]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-2-one

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]+	393.20336	194.0
[M+Na]+	415.18530	199.7
[M-H]-	391.18880	198.6
[M+NH4]+	410.22990	199.4
[M+K]+	431.15924	193.8
[M+H-H2O]+	375.19334	180.6
[M+HCOO]-	437.19428	204.2
[M+CH3COO]-	451.20993	200.6
[M+Na-2H]-	413.17075	195.9
[M]+	392.19553	190.6
[M]-	392.19663	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.20336

194.0

[M+Na]+

415.18530

199.7

[M-H]-

391.18880

198.6

[M+NH4]+

410.22990

199.4

[M+K]+

431.15924

193.8

[M+H-H2O]+

375.19334

180.6

[M+HCOO]-

437.19428

204.2

[M+CH3COO]-

451.20993

200.6

[M+Na-2H]-

413.17075

195.9

[M]+

392.19553

190.6

[M]-

392.19663

190.6

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

Schembl5122933

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe