CID 9579326

Chembl320502

Structural Information

Molecular Formula
C28H35F3N4O3
SMILES
CC1=C(C(=[N+](C=C1)[O-])C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)/C(=N/OC)/C4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C28H35F3N4O3/c1-19-9-16-35(37)20(2)24(19)26(36)33-17-12-27(3,13-18-33)34-14-10-22(11-15-34)25(32-38-4)21-5-7-23(8-6-21)28(29,30)31/h5-9,16,22H,10-15,17-18H2,1-4H3/b32-25+
InChIKey
JOMKXVYAEOFACX-WGPBWIAQSA-N
Compound name
(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(Z)-N-methoxy-C-[4-(trifluoromethyl)phenyl]carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

532.2661 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.27338 231.2
[M+Na]+ 555.25532 232.7
[M-H]- 531.25882 234.1
[M+NH4]+ 550.29992 232.7
[M+K]+ 571.22926 222.0
[M+H-H2O]+ 515.26336 219.7
[M+HCOO]- 577.26430 235.9
[M+CH3COO]- 591.27995 241.9
[M+Na-2H]- 553.24077 228.7
[M]+ 532.26555 220.0
[M]- 532.26665 220.0
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.