PubChemLite - Chembl88164 (C29H35FN2O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)C(CCN2CCC(CC2)C3=CC=CC=C3)CN(C)S(=O)(=O)C4=CC=CC=C4)F

InChI

InChI=1S/C29H35FN2O2S/c1-23-13-14-26(21-29(23)30)27(22-31(2)35(33,34)28-11-7-4-8-12-28)17-20-32-18-15-25(16-19-32)24-9-5-3-6-10-24/h3-14,21,25,27H,15-20,22H2,1-2H3

InChIKey

NLMHENJRNZNGGT-UHFFFAOYSA-N

Compound name

N-[2-(3-fluoro-4-methylphenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide

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]+	495.24761	220.1
[M+Na]+	517.22955	221.9
[M-H]-	493.23305	229.0
[M+NH4]+	512.27415	225.1
[M+K]+	533.20349	215.4
[M+H-H2O]+	477.23759	207.0
[M+HCOO]-	539.23853	229.8
[M+CH3COO]-	553.25418	243.4
[M+Na-2H]-	515.21500	217.4
[M]+	494.23978	218.2
[M]-	494.24088	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.24761

220.1

[M+Na]+

517.22955

221.9

[M-H]-

493.23305

229.0

[M+NH4]+

512.27415

225.1

[M+K]+

533.20349

215.4

[M+H-H2O]+

477.23759

207.0

[M+HCOO]-

539.23853

229.8

[M+CH3COO]-

553.25418

243.4

[M+Na-2H]-

515.21500

217.4

[M]+

494.23978

218.2

[M]-

494.24088

218.2

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

Chembl88164

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe