PubChemLite - Chembl93851 (C33H38ClN3O3)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)C[C@H]2CN(C[C@@H]2C3=CC=CC=C3)C(=O)C4=CC=CC=C4Cl)C(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C33H38ClN3O3/c1-2-37(33(39)40-24-25-11-5-3-6-12-25)28-17-19-35(20-18-28)21-27-22-36(23-30(27)26-13-7-4-8-14-26)32(38)29-15-9-10-16-31(29)34/h3-16,27-28,30H,2,17-24H2,1H3/t27-,30+/m0/s1

InChIKey

BCGZEKDZDMYASL-BHBYDHKZSA-N

Compound name

benzyl N-[1-[[(3S,4S)-1-(2-chlorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-ethylcarbamate

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]+	560.26748	238.3
[M+Na]+	582.24942	237.8
[M-H]-	558.25292	249.7
[M+NH4]+	577.29402	240.7
[M+K]+	598.22336	231.2
[M+H-H2O]+	542.25746	224.0
[M+HCOO]-	604.25840	246.3
[M+CH3COO]-	618.27405	242.0
[M+Na-2H]-	580.23487	230.1
[M]+	559.25965	236.2
[M]-	559.26075	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.26748

238.3

[M+Na]+

582.24942

237.8

[M-H]-

558.25292

249.7

[M+NH4]+

577.29402

240.7

[M+K]+

598.22336

231.2

[M+H-H2O]+

542.25746

224.0

[M+HCOO]-

604.25840

246.3

[M+CH3COO]-

618.27405

242.0

[M+Na-2H]-

580.23487

230.1

[M]+

559.25965

236.2

[M]-

559.26075

236.2

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

Chembl93851

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe