CID 46088388

(4-(5-((4-benzylpiperidin-1-yl)sulfonyl)-2-methoxyphenyl)piperazin-1-yl)(4-fluoro-2-(trifluoromethyl)phenyl)methanone

Structural Information

Molecular Formula
C31H33F4N3O4S
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)N2CCC(CC2)CC3=CC=CC=C3)N4CCN(CC4)C(=O)C5=C(C=C(C=C5)F)C(F)(F)F
InChI
InChI=1S/C31H33F4N3O4S/c1-42-29-10-8-25(43(40,41)38-13-11-23(12-14-38)19-22-5-3-2-4-6-22)21-28(29)36-15-17-37(18-16-36)30(39)26-9-7-24(32)20-27(26)31(33,34)35/h2-10,20-21,23H,11-19H2,1H3
InChIKey
AJNUPLLFTGPCAQ-UHFFFAOYSA-N
Compound name
[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

619.21277 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.22005 236.6
[M+Na]+ 642.20199 243.9
[M+NH4]+ 637.24659 237.5
[M+K]+ 658.17593 237.1
[M-H]- 618.20549 236.2
[M+Na-2H]- 640.18744 240.8
[M]+ 619.21222 237.5
[M]- 619.21332 237.5
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.