CID 483309

Chembl91684

Structural Information

Molecular Formula
C28H34F3N5O2S
SMILES
C1CCC(CC1)CN(CC2=CN=CN2)S(=O)(=O)C3=CC=C(C=C3)N4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F
InChI
InChI=1S/C28H34F3N5O2S/c29-28(30,31)23-7-4-8-26(17-23)35-15-13-34(14-16-35)25-9-11-27(12-10-25)39(37,38)36(20-24-18-32-21-33-24)19-22-5-2-1-3-6-22/h4,7-12,17-18,21-22H,1-3,5-6,13-16,19-20H2,(H,32,33)
InChIKey
ZPXINRJMXDYWRS-UHFFFAOYSA-N
Compound name
N-(cyclohexylmethyl)-N-(1H-imidazol-5-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

561.2385 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.24578 227.6
[M+Na]+ 584.22772 228.7
[M-H]- 560.23122 231.9
[M+NH4]+ 579.27232 226.7
[M+K]+ 600.20166 220.6
[M+H-H2O]+ 544.23576 212.5
[M+HCOO]- 606.23670 227.9
[M+CH3COO]- 620.25235 229.7
[M+Na-2H]- 582.21317 223.8
[M]+ 561.23795 217.9
[M]- 561.23905 217.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.