PubChemLite - Chembl107425 (C34H39N3O3S2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1(CCCC2=CC=CC=C2)O)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)S(=O)(=O)C5=CC=C(S5)C6=CC=CC=N6

InChI

InChI=1S/C34H39N3O3S2/c38-34(18-9-12-27-10-3-1-4-11-27)19-22-36(23-20-34)24-29-25-37(26-30(29)28-13-5-2-6-14-28)42(39,40)33-17-16-32(41-33)31-15-7-8-21-35-31/h1-8,10-11,13-17,21,29-30,38H,9,12,18-20,22-26H2/t29-,30+/m0/s1

InChIKey

NOBMOTJUFCITOE-XZWHSSHBSA-N

Compound name

4-(3-phenylpropyl)-1-[[(3S,4S)-4-phenyl-1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methyl]piperidin-4-ol

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]+	602.25058	239.6
[M+Na]+	624.23252	243.3
[M-H]-	600.23602	251.2
[M+NH4]+	619.27712	242.9
[M+K]+	640.20646	235.2
[M+H-H2O]+	584.24056	229.7
[M+HCOO]-	646.24150	242.7
[M+CH3COO]-	660.25715	243.5
[M+Na-2H]-	622.21797	233.9
[M]+	601.24275	237.7
[M]-	601.24385	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.25058

239.6

[M+Na]+

624.23252

243.3

[M-H]-

600.23602

251.2

[M+NH4]+

619.27712

242.9

[M+K]+

640.20646

235.2

[M+H-H2O]+

584.24056

229.7

[M+HCOO]-

646.24150

242.7

[M+CH3COO]-

660.25715

243.5

[M+Na-2H]-

622.21797

233.9

[M]+

601.24275

237.7

[M]-

601.24385

237.7

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

Chembl107425

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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