PubChemLite - Chembl1171965 (C33H43N3O4)

Structural Information

Molecular Formula

SMILES

C=CCN(C1CCN(CC1)C[C@H]2CN(C[C@@]2(C3=CC=CC=C3)O)C(=O)C4CCCC4)C(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C33H43N3O4/c1-2-19-36(32(38)40-24-26-11-5-3-6-12-26)30-17-20-34(21-18-30)22-29-23-35(31(37)27-13-9-10-14-27)25-33(29,39)28-15-7-4-8-16-28/h2-8,11-12,15-16,27,29-30,39H,1,9-10,13-14,17-25H2/t29-,33-/m0/s1

InChIKey

BKDHQICAVDDNCH-ZQAZVOLISA-N

Compound name

benzyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

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]+	546.33268	233.1
[M+Na]+	568.31462	229.5
[M-H]-	544.31812	243.3
[M+NH4]+	563.35922	238.0
[M+K]+	584.28856	224.9
[M+H-H2O]+	528.32266	220.8
[M+HCOO]-	590.32360	242.9
[M+CH3COO]-	604.33925	248.0
[M+Na-2H]-	566.30007	222.8
[M]+	545.32485	225.6
[M]-	545.32595	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.33268

233.1

[M+Na]+

568.31462

229.5

[M-H]-

544.31812

243.3

[M+NH4]+

563.35922

238.0

[M+K]+

584.28856

224.9

[M+H-H2O]+

528.32266

220.8

[M+HCOO]-

590.32360

242.9

[M+CH3COO]-

604.33925

248.0

[M+Na-2H]-

566.30007

222.8

[M]+

545.32485

225.6

[M]-

545.32595

225.6

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

Chembl1171965

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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