PubChemLite - Sr-14136 (C22H25N3O)

Structural Information

Molecular Formula

SMILES

C1C[C@@H]2C[C@@H](CCN2[C@@H](C1)C3=CC=CC=C3)N4C5=CC=CC=C5NC4=O

InChI

InChI=1S/C22H25N3O/c26-22-23-19-10-4-5-11-21(19)25(22)18-13-14-24-17(15-18)9-6-12-20(24)16-7-2-1-3-8-16/h1-5,7-8,10-11,17-18,20H,6,9,12-15H2,(H,23,26)/t17-,18-,20+/m1/s1

InChIKey

KMUYAJQKQQUKSQ-GGPKGHCWSA-N

Compound name

3-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-1H-benzimidazol-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]+	348.20705	184.5
[M+Na]+	370.18899	190.6
[M-H]-	346.19249	189.6
[M+NH4]+	365.23359	195.8
[M+K]+	386.16293	182.1
[M+H-H2O]+	330.19703	172.7
[M+HCOO]-	392.19797	196.4
[M+CH3COO]-	406.21362	192.4
[M+Na-2H]-	368.17444	185.5
[M]+	347.19922	177.8
[M]-	347.20032	177.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

348.20705

184.5

[M+Na]+

370.18899

190.6

[M-H]-

346.19249

189.6

[M+NH4]+

365.23359

195.8

[M+K]+

386.16293

182.1

[M+H-H2O]+

330.19703

172.7

[M+HCOO]-

392.19797

196.4

[M+CH3COO]-

406.21362

192.4

[M+Na-2H]-

368.17444

185.5

[M]+

347.19922

177.8

[M]-

347.20032

177.8

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

Sr-14136

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe