PubChemLite - Chembl216544 (C36H44ClN7O)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)Cl)N2CCN(CC2)CC3=CN(N=N3)[C@@H](CC4=CC=CC=C4)[C@H](CC5=CC=CC=C5)NC(=O)NC6CCCC6

InChI

InChI=1S/C36H44ClN7O/c1-27-16-17-30(37)24-34(27)43-20-18-42(19-21-43)25-32-26-44(41-40-32)35(23-29-12-6-3-7-13-29)33(22-28-10-4-2-5-11-28)39-36(45)38-31-14-8-9-15-31/h2-7,10-13,16-17,24,26,31,33,35H,8-9,14-15,18-23,25H2,1H3,(H2,38,39,45)/t33-,35-/m0/s1

InChIKey

YSRVIZGHJDKCKH-LRHLLKFHSA-N

Compound name

1-[(2S,3S)-3-[4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]triazol-1-yl]-1,4-diphenylbutan-2-yl]-3-cyclopentylurea

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]+	626.33688	242.7
[M+Na]+	648.31882	240.1
[M-H]-	624.32232	252.5
[M+NH4]+	643.36342	238.9
[M+K]+	664.29276	231.5
[M+H-H2O]+	608.32686	226.1
[M+HCOO]-	670.32780	247.0
[M+CH3COO]-	684.34345	243.6
[M+Na-2H]-	646.30427	234.1
[M]+	625.32905	237.5
[M]-	625.33015	237.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.33688

242.7

[M+Na]+

648.31882

240.1

[M-H]-

624.32232

252.5

[M+NH4]+

643.36342

238.9

[M+K]+

664.29276

231.5

[M+H-H2O]+

608.32686

226.1

[M+HCOO]-

670.32780

247.0

[M+CH3COO]-

684.34345

243.6

[M+Na-2H]-

646.30427

234.1

[M]+

625.32905

237.5

[M]-

625.33015

237.5

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

Chembl216544

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe