PubChemLite - As1928370 (C29H31N3O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCCN1CC2=C(C=CC(=C2)C(=O)NC3=CC4=C(CCC(=O)N4C)C=C3)C5=CC=CC=C5

InChI

InChI=1S/C29H31N3O2/c1-20-7-6-16-32(20)19-24-17-23(11-14-26(24)21-8-4-3-5-9-21)29(34)30-25-13-10-22-12-15-28(33)31(2)27(22)18-25/h3-5,8-11,13-14,17-18,20H,6-7,12,15-16,19H2,1-2H3,(H,30,34)/t20-/m1/s1

InChIKey

UVEZHZVGDONTIH-HXUWFJFHSA-N

Compound name

N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-phenylbenzamide

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]+	454.24892	214.4
[M+Na]+	476.23086	218.3
[M-H]-	452.23436	224.2
[M+NH4]+	471.27546	221.8
[M+K]+	492.20480	210.6
[M+H-H2O]+	436.23890	201.8
[M+HCOO]-	498.23984	228.6
[M+CH3COO]-	512.25549	220.9
[M+Na-2H]-	474.21631	210.3
[M]+	453.24109	210.2
[M]-	453.24219	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.24892

214.4

[M+Na]+

476.23086

218.3

[M-H]-

452.23436

224.2

[M+NH4]+

471.27546

221.8

[M+K]+

492.20480

210.6

[M+H-H2O]+

436.23890

201.8

[M+HCOO]-

498.23984

228.6

[M+CH3COO]-

512.25549

220.9

[M+Na-2H]-

474.21631

210.3

[M]+

453.24109

210.2

[M]-

453.24219

210.2

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

As1928370

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe