PubChemLite - Chembl92803 (C33H39N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H39N3O3/c1-2-36(33(38)39-25-26-12-6-3-7-13-26)30-18-20-34(21-19-30)22-29-23-35(32(37)28-16-10-5-11-17-28)24-31(29)27-14-8-4-9-15-27/h3-17,29-31H,2,18-25H2,1H3/t29-,31+/m0/s1

InChIKey

JAYQQZOTCXTTTQ-IGYGKHONSA-N

Compound name

benzyl N-[1-[[(3S,4S)-1-benzoyl-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]+	526.30641	230.1
[M+Na]+	548.28835	227.8
[M-H]-	524.29185	241.3
[M+NH4]+	543.33295	232.6
[M+K]+	564.26229	222.5
[M+H-H2O]+	508.29639	215.6
[M+HCOO]-	570.29733	242.6
[M+CH3COO]-	584.31298	233.9
[M+Na-2H]-	546.27380	223.2
[M]+	525.29858	224.8
[M]-	525.29968	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.30641

230.1

[M+Na]+

548.28835

227.8

[M-H]-

524.29185

241.3

[M+NH4]+

543.33295

232.6

[M+K]+

564.26229

222.5

[M+H-H2O]+

508.29639

215.6

[M+HCOO]-

570.29733

242.6

[M+CH3COO]-

584.31298

233.9

[M+Na-2H]-

546.27380

223.2

[M]+

525.29858

224.8

[M]-

525.29968

224.8

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

Chembl92803

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe