PubChemLite - Chembl104628 (C29H36N2O2S2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CCCC2=CC=CC=C2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)S(=O)(=O)C5=CC=CS5

InChI

InChI=1S/C29H36N2O2S2/c32-35(33,29-15-8-20-34-29)31-22-27(28(23-31)26-13-5-2-6-14-26)21-30-18-16-25(17-19-30)12-7-11-24-9-3-1-4-10-24/h1-6,8-10,13-15,20,25,27-28H,7,11-12,16-19,21-23H2/t27-,28+/m0/s1

InChIKey

XFUFLHWCWMCAGA-WUFINQPMSA-N

Compound name

4-(3-phenylpropyl)-1-[[(3S,4S)-4-phenyl-1-thiophen-2-ylsulfonylpyrrolidin-3-yl]methyl]piperidine

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]+	509.22911	223.0
[M+Na]+	531.21105	226.9
[M-H]-	507.21455	234.4
[M+NH4]+	526.25565	230.7
[M+K]+	547.18499	219.3
[M+H-H2O]+	491.21909	214.3
[M+HCOO]-	553.22003	228.7
[M+CH3COO]-	567.23568	228.9
[M+Na-2H]-	529.19650	215.7
[M]+	508.22128	221.3
[M]-	508.22238	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.22911

223.0

[M+Na]+

531.21105

226.9

[M-H]-

507.21455

234.4

[M+NH4]+

526.25565

230.7

[M+K]+

547.18499

219.3

[M+H-H2O]+

491.21909

214.3

[M+HCOO]-

553.22003

228.7

[M+CH3COO]-

567.23568

228.9

[M+Na-2H]-

529.19650

215.7

[M]+

508.22128

221.3

[M]-

508.22238

221.3

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

Chembl104628

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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