PubChemLite - Umifoxolaner (C26H16ClF10N3O3)

Structural Information

Molecular Formula

SMILES

C1C(=NO[C@@]1(C2=CC(=C(C(=C2)Cl)F)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F

InChI

InChI=1S/C26H16ClF10N3O3/c27-18-8-12(7-17(21(18)28)25(32,33)34)23(26(35,36)37)9-19(40-43-23)15-5-6-16(14-4-2-1-3-13(14)15)22(42)38-10-20(41)39-11-24(29,30)31/h1-8H,9-11H2,(H,38,42)(H,39,41)/t23-/m0/s1

InChIKey

TVYPNAKLSTUPJB-QHCPKHFHSA-N

Compound name

4-[(5S)-5-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide

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]+	644.07928	240.8
[M+Na]+	666.06122	251.0
[M-H]-	642.06472	239.2
[M+NH4]+	661.10582	244.4
[M+K]+	682.03516	243.4
[M+H-H2O]+	626.06926	225.0
[M+HCOO]-	688.07020	240.6
[M+CH3COO]-	702.08585	264.1
[M+Na-2H]-	664.04667	239.1
[M]+	643.07145	233.6
[M]-	643.07255	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

644.07928

240.8

[M+Na]+

666.06122

251.0

[M-H]-

642.06472

239.2

[M+NH4]+

661.10582

244.4

[M+K]+

682.03516

243.4

[M+H-H2O]+

626.06926

225.0

[M+HCOO]-

688.07020

240.6

[M+CH3COO]-

702.08585

264.1

[M+Na-2H]-

664.04667

239.1

[M]+

643.07145

233.6

[M]-

643.07255

233.6

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

Umifoxolaner

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe