PubChemLite - Chembl92046 (C27H34FN5O2S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CN(CC2=CN=CN2)S(=O)(=O)C3=CC=C(C=C3)N4CCN(CC4)C5=CC=C(C=C5)F

InChI

InChI=1S/C27H34FN5O2S/c28-23-6-8-25(9-7-23)31-14-16-32(17-15-31)26-10-12-27(13-11-26)36(34,35)33(20-24-18-29-21-30-24)19-22-4-2-1-3-5-22/h6-13,18,21-22H,1-5,14-17,19-20H2,(H,29,30)

InChIKey

RRFVHQPMWPTTOK-UHFFFAOYSA-N

Compound name

N-(cyclohexylmethyl)-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]+	512.24901	218.2
[M+Na]+	534.23095	219.3
[M-H]-	510.23445	225.1
[M+NH4]+	529.27555	219.2
[M+K]+	550.20489	211.6
[M+H-H2O]+	494.23899	204.4
[M+HCOO]-	556.23993	222.5
[M+CH3COO]-	570.25558	221.7
[M+Na-2H]-	532.21640	214.4
[M]+	511.24118	210.5
[M]-	511.24228	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.24901

218.2

[M+Na]+

534.23095

219.3

[M-H]-

510.23445

225.1

[M+NH4]+

529.27555

219.2

[M+K]+

550.20489

211.6

[M+H-H2O]+

494.23899

204.4

[M+HCOO]-

556.23993

222.5

[M+CH3COO]-

570.25558

221.7

[M+Na-2H]-

532.21640

214.4

[M]+

511.24118

210.5

[M]-

511.24228

210.5

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

Chembl92046

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe