PubChemLite - Chembl220199 (C27H33N5OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)CN2CCC(C2)CNC(=O)C3CCN(CC3)C4=NN=C(C=C4)C5=CC=CS5

InChI

InChI=1S/C27H33N5OS/c1-20-4-6-21(7-5-20)18-31-13-10-22(19-31)17-28-27(33)23-11-14-32(15-12-23)26-9-8-24(29-30-26)25-3-2-16-34-25/h2-9,16,22-23H,10-15,17-19H2,1H3,(H,28,33)

InChIKey

JTDVOOWYOMRNCY-UHFFFAOYSA-N

Compound name

N-[[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-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]+	476.24785	213.0
[M+Na]+	498.22979	216.1
[M-H]-	474.23329	222.8
[M+NH4]+	493.27439	218.4
[M+K]+	514.20373	208.7
[M+H-H2O]+	458.23783	201.1
[M+HCOO]-	520.23877	222.3
[M+CH3COO]-	534.25442	218.7
[M+Na-2H]-	496.21524	205.4
[M]+	475.24002	209.2
[M]-	475.24112	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.24785

213.0

[M+Na]+

498.22979

216.1

[M-H]-

474.23329

222.8

[M+NH4]+

493.27439

218.4

[M+K]+

514.20373

208.7

[M+H-H2O]+

458.23783

201.1

[M+HCOO]-

520.23877

222.3

[M+CH3COO]-

534.25442

218.7

[M+Na-2H]-

496.21524

205.4

[M]+

475.24002

209.2

[M]-

475.24112

209.2

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

Chembl220199

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe