PubChemLite - Setileuton (C22H17F4N3O4)

Structural Information

Molecular Formula

SMILES

CC[C@](C1=NN=C(O1)NCC2=CC3=C(C=C2)C(=CC(=O)O3)C4=CC=C(C=C4)F)(C(F)(F)F)O

InChI

InChI=1S/C22H17F4N3O4/c1-2-21(31,22(24,25)26)19-28-29-20(33-19)27-11-12-3-8-15-16(10-18(30)32-17(15)9-12)13-4-6-14(23)7-5-13/h3-10,31H,2,11H2,1H3,(H,27,29)/t21-/m0/s1

InChIKey

MAOIDRRXRLYJNV-NRFANRHFSA-N

Compound name

4-(4-fluorophenyl)-7-[[[5-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one

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]+	464.12278	208.2
[M+Na]+	486.10472	218.9
[M-H]-	462.10822	212.8
[M+NH4]+	481.14932	213.0
[M+K]+	502.07866	214.2
[M+H-H2O]+	446.11276	195.3
[M+HCOO]-	508.11370	221.0
[M+CH3COO]-	522.12935	232.3
[M+Na-2H]-	484.09017	212.7
[M]+	463.11495	209.6
[M]-	463.11605	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.12278

208.2

[M+Na]+

486.10472

218.9

[M-H]-

462.10822

212.8

[M+NH4]+

481.14932

213.0

[M+K]+

502.07866

214.2

[M+H-H2O]+

446.11276

195.3

[M+HCOO]-

508.11370

221.0

[M+CH3COO]-

522.12935

232.3

[M+Na-2H]-

484.09017

212.7

[M]+

463.11495

209.6

[M]-

463.11605

209.6

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

Setileuton

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe