CID 11856170

Setileuton

Structural Information

Molecular Formula
C22H17F4N3O4
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

compound 2d structure
2
Annotation Hits

3
References

120
Patents

463.1155 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.