CID 462395

Chembl334470

Structural Information

Molecular Formula
C26H31Cl2F3N4O2
SMILES
C[C@H]1CN(CCN1[C@@H](C)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(C=[N+](C=C4Cl)[O-])Cl)C
InChI
InChI=1S/C26H31Cl2F3N4O2/c1-17-14-33(12-13-35(17)18(2)19-4-6-20(7-5-19)26(29,30)31)25(3)8-10-32(11-9-25)24(36)23-21(27)15-34(37)16-22(23)28/h4-7,15-18H,8-14H2,1-3H3/t17-,18-/m0/s1
InChIKey
JWRNDENHFBRQCM-ROUUACIJSA-N
Compound name
(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-[4-methyl-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

2
References

0
Patents

558.1776 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.18488 228.8
[M+Na]+ 581.16682 232.5
[M-H]- 557.17032 228.4
[M+NH4]+ 576.21142 229.3
[M+K]+ 597.14076 219.9
[M+H-H2O]+ 541.17486 217.9
[M+HCOO]- 603.17580 220.8
[M+CH3COO]- 617.19145 238.9
[M+Na-2H]- 579.15227 224.3
[M]+ 558.17705 220.2
[M]- 558.17815 220.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.