PubChemLite - Lotilaner (C20H14Cl3F6N3O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=C1)C2=NO[C@@](C2)(C3=CC(=C(C(=C3)Cl)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F

InChI

InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33)/t18-/m0/s1

InChIKey

HDKWFBCPLKNOCK-SFHVURJKSA-N

Compound name

3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-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]+	595.97988	218.3
[M+Na]+	617.96182	227.9
[M-H]-	593.96532	220.1
[M+NH4]+	613.00642	226.6
[M+K]+	633.93576	221.4
[M+H-H2O]+	577.96986	209.7
[M+HCOO]-	639.97080	212.9
[M+CH3COO]-	653.98645	249.3
[M+Na-2H]-	615.94727	213.6
[M]+	594.97205	220.4
[M]-	594.97315	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.97988

218.3

[M+Na]+

617.96182

227.9

[M-H]-

593.96532

220.1

[M+NH4]+

613.00642

226.6

[M+K]+

633.93576

221.4

[M+H-H2O]+

577.96986

209.7

[M+HCOO]-

639.97080

212.9

[M+CH3COO]-

653.98645

249.3

[M+Na-2H]-

615.94727

213.6

[M]+

594.97205

220.4

[M]-

594.97315

220.4

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

Lotilaner

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe