PubChemLite - N-(2,4-dimethyl-pentyl)-4-[4-(4-fluoro-phenyl)-piperazin-1-yl]-n-(1h-imidazol-4-ylmethyl)-benzenesulfonamide (C27H36FN5O2S)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C)CN(CC1=CN=CN1)S(=O)(=O)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)F

InChI

InChI=1S/C27H36FN5O2S/c1-21(2)16-22(3)18-33(19-24-17-29-20-30-24)36(34,35)27-10-8-26(9-11-27)32-14-12-31(13-15-32)25-6-4-23(28)5-7-25/h4-11,17,20-22H,12-16,18-19H2,1-3H3,(H,29,30)

InChIKey

GLCBCNWFWPRJED-UHFFFAOYSA-N

Compound name

N-(2,4-dimethylpentyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide

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]+	514.26468	221.0
[M+Na]+	536.24662	223.1
[M-H]-	512.25012	226.1
[M+NH4]+	531.29122	222.8
[M+K]+	552.22056	216.4
[M+H-H2O]+	496.25466	208.5
[M+HCOO]-	558.25560	226.3
[M+CH3COO]-	572.27125	243.7
[M+Na-2H]-	534.23207	216.2
[M]+	513.25685	219.0
[M]-	513.25795	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.26468

221.0

[M+Na]+

536.24662

223.1

[M-H]-

512.25012

226.1

[M+NH4]+

531.29122

222.8

[M+K]+

552.22056

216.4

[M+H-H2O]+

496.25466

208.5

[M+HCOO]-

558.25560

226.3

[M+CH3COO]-

572.27125

243.7

[M+Na-2H]-

534.23207

216.2

[M]+

513.25685

219.0

[M]-

513.25795

219.0

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

N-(2,4-dimethyl-pentyl)-4-[4-(4-fluoro-phenyl)-piperazin-1-yl]-n-(1h-imidazol-4-ylmethyl)-benzenesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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