PubChemLite - Chembl329417 (C33H45N3O3)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)C[C@H]2CN(C[C@@H]2C3=CC=CC=C3)C(=O)C4CCCCC4)C(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C33H45N3O3/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/h3-4,6-9,12-15,28-31H,2,5,10-11,16-25H2,1H3/t29-,31+/m0/s1

InChIKey

BDRYZFQEQMEVEZ-IGYGKHONSA-N

Compound name

benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-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]+	532.35335	232.1
[M+Na]+	554.33529	226.9
[M-H]-	530.33879	242.0
[M+NH4]+	549.37989	234.1
[M+K]+	570.30923	222.1
[M+H-H2O]+	514.34333	217.6
[M+HCOO]-	576.34427	240.4
[M+CH3COO]-	590.35992	249.9
[M+Na-2H]-	552.32074	222.3
[M]+	531.34552	222.7
[M]-	531.34662	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.35335

232.1

[M+Na]+

554.33529

226.9

[M-H]-

530.33879

242.0

[M+NH4]+

549.37989

234.1

[M+K]+

570.30923

222.1

[M+H-H2O]+

514.34333

217.6

[M+HCOO]-

576.34427

240.4

[M+CH3COO]-

590.35992

249.9

[M+Na-2H]-

552.32074

222.3

[M]+

531.34552

222.7

[M]-

531.34662

222.7

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

Chembl329417

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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