PubChemLite - Chembl421598 (C29H38N2O3S2)

Structural Information

Molecular Formula

SMILES

CN(CC(CCN1CCC(CC1)(CCCC2=CC=CC=C2)O)C3=CC=CC=C3)S(=O)(=O)C4=CC=CS4

InChI

InChI=1S/C29H38N2O3S2/c1-30(36(33,34)28-15-9-23-35-28)24-27(26-13-6-3-7-14-26)16-20-31-21-18-29(32,19-22-31)17-8-12-25-10-4-2-5-11-25/h2-7,9-11,13-15,23,27,32H,8,12,16-22,24H2,1H3

InChIKey

CWHDMLNZVZVXIE-UHFFFAOYSA-N

Compound name

N-[4-[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]-2-phenylbutyl]-N-methylthiophene-2-sulfonamide

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]+	527.23964	225.0
[M+Na]+	549.22158	225.9
[M-H]-	525.22508	233.2
[M+NH4]+	544.26618	232.2
[M+K]+	565.19552	219.6
[M+H-H2O]+	509.22962	215.7
[M+HCOO]-	571.23056	230.9
[M+CH3COO]-	585.24621	240.8
[M+Na-2H]-	547.20703	223.2
[M]+	526.23181	225.8
[M]-	526.23291	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.23964

225.0

[M+Na]+

549.22158

225.9

[M-H]-

525.22508

233.2

[M+NH4]+

544.26618

232.2

[M+K]+

565.19552

219.6

[M+H-H2O]+

509.22962

215.7

[M+HCOO]-

571.23056

230.9

[M+CH3COO]-

585.24621

240.8

[M+Na-2H]-

547.20703

223.2

[M]+

526.23181

225.8

[M]-

526.23291

225.8

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

Chembl421598

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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