PubChemLite - Chembl92133 (C35H36N2O)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C2=CC=CC=C2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)C(=O)C5=CC=CC=C5C6=CC=CC=C6

InChI

InChI=1S/C35H36N2O/c38-35(33-19-11-10-18-32(33)29-14-6-2-7-15-29)37-25-31(34(26-37)30-16-8-3-9-17-30)24-36-22-20-28(21-23-36)27-12-4-1-5-13-27/h1-19,28,31,34H,20-26H2/t31-,34+/m0/s1

InChIKey

CCGSVSTYVORZET-AFPLUKJUSA-N

Compound name

(2-phenylphenyl)-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone

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]+	501.29006	227.1
[M+Na]+	523.27200	227.2
[M-H]-	499.27550	239.9
[M+NH4]+	518.31660	230.0
[M+K]+	539.24594	217.9
[M+H-H2O]+	483.28004	211.6
[M+HCOO]-	545.28098	238.6
[M+CH3COO]-	559.29663	231.2
[M+Na-2H]-	521.25745	220.5
[M]+	500.28223	217.8
[M]-	500.28333	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.29006

227.1

[M+Na]+

523.27200

227.2

[M-H]-

499.27550

239.9

[M+NH4]+

518.31660

230.0

[M+K]+

539.24594

217.9

[M+H-H2O]+

483.28004

211.6

[M+HCOO]-

545.28098

238.6

[M+CH3COO]-

559.29663

231.2

[M+Na-2H]-

521.25745

220.5

[M]+

500.28223

217.8

[M]-

500.28333

217.8

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

Chembl92133

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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