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 246.8
[M+Na]+ 642.20199 249.3
[M-H]- 618.20549 250.7
[M+NH4]+ 637.24659 243.2
[M+K]+ 658.17593 241.3
[M+H-H2O]+ 602.21003 229.4
[M+HCOO]- 664.21097 244.4
[M+CH3COO]- 678.22662 257.6
[M+Na-2H]- 640.18744 241.0
[M]+ 619.21222 238.7
[M]- 619.21332 238.7
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.