PubChemLite - Chembl106533 (C29H37F3N4O3)

Structural Information

Molecular Formula

SMILES

CCO/N=C(/C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=C[N+](=C3C)[O-])C)C)\C4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C29H37F3N4O3/c1-5-39-33-26(22-6-8-24(9-7-22)29(30,31)32)23-11-15-35(16-12-23)28(4)13-18-34(19-14-28)27(37)25-20(2)10-17-36(38)21(25)3/h6-10,17,23H,5,11-16,18-19H2,1-4H3/b33-26+

InChIKey

XTHDDZXLYYZMNX-MHTZHOPKSA-N

Compound name

(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(Z)-N-ethoxy-C-[4-(trifluoromethyl)phenyl]carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	547.28908	235.5
[M+Na]+	569.27102	236.5
[M-H]-	545.27452	238.1
[M+NH4]+	564.31562	236.3
[M+K]+	585.24496	225.6
[M+H-H2O]+	529.27906	223.8
[M+HCOO]-	591.28000	239.8
[M+CH3COO]-	605.29565	244.7
[M+Na-2H]-	567.25647	232.5
[M]+	546.28125	224.6
[M]-	546.28235	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.28908

235.5

[M+Na]+

569.27102

236.5

[M-H]-

545.27452

238.1

[M+NH4]+

564.31562

236.3

[M+K]+

585.24496

225.6

[M+H-H2O]+

529.27906

223.8

[M+HCOO]-

591.28000

239.8

[M+CH3COO]-

605.29565

244.7

[M+Na-2H]-

567.25647

232.5

[M]+

546.28125

224.6

[M]-

546.28235

224.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl106533

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe