CID 462989

Chembl141699

Structural Information

Molecular Formula
C28H37F3N4O2
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=C4C)[O-])C)C
InChI
InChI=1S/C28H37F3N4O2/c1-19-16-34(37)17-20(2)25(19)26(36)32-12-10-27(5,11-13-32)33-14-15-35(21(3)18-33)22(4)23-6-8-24(9-7-23)28(29,30)31/h6-9,16-17,21-22H,10-15,18H2,1-5H3/t21-,22-/m0/s1
InChIKey
QVDCSAIULQECDK-VXKWHMMOSA-N
Compound name
(3,5-dimethyl-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

6
Patents

518.28687 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.29415 230.4
[M+Na]+ 541.27609 233.1
[M-H]- 517.27959 231.2
[M+NH4]+ 536.32069 231.2
[M+K]+ 557.25003 221.2
[M+H-H2O]+ 501.28413 218.9
[M+HCOO]- 563.28507 230.9
[M+CH3COO]- 577.30072 237.9
[M+Na-2H]- 539.26154 225.9
[M]+ 518.28632 218.4
[M]- 518.28742 218.4
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

patents stripe