PubChemLite - Mivorilaner (C22H17Cl2F6N3O3S)

Structural Information

Molecular Formula

SMILES

C1CC2=C(SC(=C2C1)C(=O)NCC(=O)NCC(F)F)C3=NO[C@@](C3)(C4=CC(=C(C(=C4)Cl)F)Cl)C(F)(F)F

InChI

InChI=1S/C22H17Cl2F6N3O3S/c23-12-4-9(5-13(24)17(12)27)21(22(28,29)30)6-14(33-36-21)18-10-2-1-3-11(10)19(37-18)20(35)32-8-16(34)31-7-15(25)26/h4-5,15H,1-3,6-8H2,(H,31,34)(H,32,35)/t21-/m0/s1

InChIKey

OFGKIOOXISVXEC-NRFANRHFSA-N

Compound name

1-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2-difluoroethylamino)-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-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]+	588.03444	222.6
[M+Na]+	610.01638	231.6
[M-H]-	586.01988	226.1
[M+NH4]+	605.06098	233.5
[M+K]+	625.99032	225.5
[M+H-H2O]+	570.02442	214.9
[M+HCOO]-	632.02536	221.5
[M+CH3COO]-	646.04101	250.5
[M+Na-2H]-	608.00183	215.3
[M]+	587.02661	224.6
[M]-	587.02771	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.03444

222.6

[M+Na]+

610.01638

231.6

[M-H]-

586.01988

226.1

[M+NH4]+

605.06098

233.5

[M+K]+

625.99032

225.5

[M+H-H2O]+

570.02442

214.9

[M+HCOO]-

632.02536

221.5

[M+CH3COO]-

646.04101

250.5

[M+Na-2H]-

608.00183

215.3

[M]+

587.02661

224.6

[M]-

587.02771

224.6

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

Mivorilaner

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe