PubChemLite - 3-pyrrolidinol, 1-(cyclopentylcarbonyl)-4-[[4-[[(4-methylphenyl)sulfonyl]-2-propenylamino]-1-piperidinyl]methyl]-3-phenyl-, (3r,4s)- (C32H43N3O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CC=C)C2CCN(CC2)C[C@H]3CN(C[C@@]3(C4=CC=CC=C4)O)C(=O)C5CCCC5

InChI

InChI=1S/C32H43N3O4S/c1-3-19-35(40(38,39)30-15-13-25(2)14-16-30)29-17-20-33(21-18-29)22-28-23-34(31(36)26-9-7-8-10-26)24-32(28,37)27-11-5-4-6-12-27/h3-6,11-16,26,28-29,37H,1,7-10,17-24H2,2H3/t28-,32-/m0/s1

InChIKey

ICFFZKTXVXHYSS-IUDBTDONSA-N

Compound name

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

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]+	566.30468	235.5
[M+Na]+	588.28662	234.8
[M-H]-	564.29012	246.4
[M+NH4]+	583.33122	241.1
[M+K]+	604.26056	229.9
[M+H-H2O]+	548.29466	226.0
[M+HCOO]-	610.29560	241.2
[M+CH3COO]-	624.31125	250.1
[M+Na-2H]-	586.27207	227.3
[M]+	565.29685	231.1
[M]-	565.29795	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.30468

235.5

[M+Na]+

588.28662

234.8

[M-H]-

564.29012

246.4

[M+NH4]+

583.33122

241.1

[M+K]+

604.26056

229.9

[M+H-H2O]+

548.29466

226.0

[M+HCOO]-

610.29560

241.2

[M+CH3COO]-

624.31125

250.1

[M+Na-2H]-

586.27207

227.3

[M]+

565.29685

231.1

[M]-

565.29795

231.1

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

3-pyrrolidinol, 1-(cyclopentylcarbonyl)-4-[[4-[[(4-methylphenyl)sulfonyl]-2-propenylamino]-1-piperidinyl]methyl]-3-phenyl-, (3r,4s)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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