2-naphthalenecarboxamide, n-[3-[[(3r)-1-[(4-chlorophenyl)methyl]-3-pyrrolidinyl]amino]-3-oxopropyl]- (C25H26ClN3O2)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@@H]1NC(=O)CCNC(=O)C2=CC3=CC=CC=C3C=C2)CC4=CC=C(C=C4)Cl

InChI

InChI=1S/C25H26ClN3O2/c26-22-9-5-18(6-10-22)16-29-14-12-23(17-29)28-24(30)11-13-27-25(31)21-8-7-19-3-1-2-4-20(19)15-21/h1-10,15,23H,11-14,16-17H2,(H,27,31)(H,28,30)/t23-/m1/s1

InChIKey

KKTWDQYOFRTYIM-HSZRJFAPSA-N

Compound name

N-[3-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-3-oxopropyl]naphthalene-2-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]+	436.178636	205.6
[M+Na]+	458.160578	209.3
[M-H]-	434.164084	213.6
[M+NH4]+	453.205183	216.0
[M+K]+	474.134518	201.9
[M+H-H2O]+	418.168620	195.5
[M+HCOO]-	480.169561	220.1
[M+CH3COO]-	494.185211	213.0
[M+Na-2H]-	456.146026	204.9
[M]+	435.17081142	205.4
[M]-	435.17190858	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.178636

205.6

[M+Na]+

458.160578

209.3

[M-H]-

434.164084

213.6

[M+NH4]+

453.205183

216.0

[M+K]+

474.134518

201.9

[M+H-H2O]+

418.168620

195.5

[M+HCOO]-

480.169561

220.1

[M+CH3COO]-

494.185211

213.0

[M+Na-2H]-

456.146026

204.9

[M]+

435.17081142

205.4

[M]-

435.17190858

205.4

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

2-naphthalenecarboxamide, n-[3-[[(3r)-1-[(4-chlorophenyl)methyl]-3-pyrrolidinyl]amino]-3-oxopropyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe