PubChemLite - Schembl3038736 (C27H33Cl2N3O2)

Structural Information

Molecular Formula

SMILES

CN1CC(CC1=O)C(=O)N(CCCN2CCC(CC2)CC3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C27H33Cl2N3O2/c1-30-19-22(17-26(30)33)27(34)32(23-8-9-24(28)25(29)18-23)13-5-12-31-14-10-21(11-15-31)16-20-6-3-2-4-7-20/h2-4,6-9,18,21-22H,5,10-17,19H2,1H3

InChIKey

DKCVJTKDHXHVRT-UHFFFAOYSA-N

Compound name

N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3,4-dichlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide

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]+	502.20226	224.4
[M+Na]+	524.18420	227.4
[M-H]-	500.18770	233.0
[M+NH4]+	519.22880	231.1
[M+K]+	540.15814	219.9
[M+H-H2O]+	484.19224	212.4
[M+HCOO]-	546.19318	229.2
[M+CH3COO]-	560.20883	243.0
[M+Na-2H]-	522.16965	216.3
[M]+	501.19443	224.3
[M]-	501.19553	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.20226

224.4

[M+Na]+

524.18420

227.4

[M-H]-

500.18770

233.0

[M+NH4]+

519.22880

231.1

[M+K]+

540.15814

219.9

[M+H-H2O]+

484.19224

212.4

[M+HCOO]-

546.19318

229.2

[M+CH3COO]-

560.20883

243.0

[M+Na-2H]-

522.16965

216.3

[M]+

501.19443

224.3

[M]-

501.19553

224.3

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

Schembl3038736

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe