CID 6335120

(3,5-dichloro-1-hydroxy-4-pyridyl)-[4-[(3s)-3-methyl-4-[(1s)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-piperidyl]methanone

Structural Information

Molecular Formula
C25H30Cl2F3N4O2
SMILES
C[C@H]1CN(CCN1[C@@H](C)C2=CC=C(C=C2)C(F)(F)F)C3CCN(CC3)C(=O)C4=C(C=[N+](C=C4Cl)O)Cl
InChI
InChI=1S/C25H30Cl2F3N4O2/c1-16-13-32(11-12-34(16)17(2)18-3-5-19(6-4-18)25(28,29)30)20-7-9-31(10-8-20)24(35)23-21(26)14-33(36)15-22(23)27/h3-6,14-17,20,36H,7-13H2,1-2H3/q+1/t16-,17-/m0/s1
InChIKey
FJNXMWNEOMRNAD-IRXDYDNUSA-N
Compound name
(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-[4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.1698 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.17708 226.8
[M+Na]+ 568.15902 230.9
[M-H]- 544.16252 226.8
[M+NH4]+ 563.20362 226.1
[M+K]+ 584.13296 217.0
[M+H-H2O]+ 528.16706 214.1
[M+HCOO]- 590.16800 218.2
[M+CH3COO]- 604.18365 237.5
[M+Na-2H]- 566.14447 221.5
[M]+ 545.16925 218.7
[M]- 545.17035 218.7
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.