PubChemLite - Chembl101333 (C40H52N2O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)[C@H](C(=O)OCC2=CC=CC=C2)N3C[C@@H]([C@H](C3)C4=CC=CC=C4)CN5CCC(CC5)(CCCC6=CC=CC=C6)O

InChI

InChI=1S/C40H52N2O3/c43-39(45-31-33-16-7-2-8-17-33)38(35-21-11-4-12-22-35)42-29-36(37(30-42)34-19-9-3-10-20-34)28-41-26-24-40(44,25-27-41)23-13-18-32-14-5-1-6-15-32/h1-3,5-10,14-17,19-20,35-38,44H,4,11-13,18,21-31H2/t36-,37+,38+/m0/s1

InChIKey

MWARYVUQVJIHTP-YXWIYCFASA-N

Compound name

benzyl (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate

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]+	609.40505	251.9
[M+Na]+	631.38699	245.5
[M-H]-	607.39049	261.1
[M+NH4]+	626.43159	250.7
[M+K]+	647.36093	238.1
[M+H-H2O]+	591.39503	235.4
[M+HCOO]-	653.39597	255.5
[M+CH3COO]-	667.41162	251.4
[M+Na-2H]-	629.37244	240.8
[M]+	608.39722	240.2
[M]-	608.39832	240.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.40505

251.9

[M+Na]+

631.38699

245.5

[M-H]-

607.39049

261.1

[M+NH4]+

626.43159

250.7

[M+K]+

647.36093

238.1

[M+H-H2O]+

591.39503

235.4

[M+HCOO]-

653.39597

255.5

[M+CH3COO]-

667.41162

251.4

[M+Na-2H]-

629.37244

240.8

[M]+

608.39722

240.2

[M]-

608.39832

240.2

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

Chembl101333

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe