PubChemLite - Chembl318311 (C29H37F3N4O4)

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)OC(F)(F)F

InChI

InChI=1S/C29H37F3N4O4/c1-5-39-33-26(22-6-8-24(9-7-22)40-29(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

MTHXVPHSKKLNEE-MHTZHOPKSA-N

Compound name

(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(Z)-N-ethoxy-C-[4-(trifluoromethoxy)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]+	563.28398	238.1
[M+Na]+	585.26592	238.8
[M-H]-	561.26942	240.8
[M+NH4]+	580.31052	238.2
[M+K]+	601.23986	228.8
[M+H-H2O]+	545.27396	226.4
[M+HCOO]-	607.27490	242.6
[M+CH3COO]-	621.29055	246.8
[M+Na-2H]-	583.25137	235.6
[M]+	562.27615	228.6
[M]-	562.27725	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.28398

238.1

[M+Na]+

585.26592

238.8

[M-H]-

561.26942

240.8

[M+NH4]+

580.31052

238.2

[M+K]+

601.23986

228.8

[M+H-H2O]+

545.27396

226.4

[M+HCOO]-

607.27490

242.6

[M+CH3COO]-

621.29055

246.8

[M+Na-2H]-

583.25137

235.6

[M]+

562.27615

228.6

[M]-

562.27725

228.6

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

Chembl318311

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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