CID 66555342

Schembl12097568

Structural Information

Molecular Formula
C25H22Cl2F4N2O4
SMILES
CC(C)(C)OC(=O)N1CC2(C1)C3=C(CO2)C=C(C=C3)C4=NO[C@@](C4)(C5=CC(=C(C(=C5)Cl)F)Cl)C(F)(F)F
InChI
InChI=1S/C25H22Cl2F4N2O4/c1-22(2,3)36-21(34)33-11-23(12-33)16-5-4-13(6-14(16)10-35-23)19-9-24(37-32-19,25(29,30)31)15-7-17(26)20(28)18(27)8-15/h4-8H,9-12H2,1-3H3/t24-/m0/s1
InChIKey
UPKCAVPJPFAJRR-DEOSSOPVSA-N
Compound name
tert-butyl 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

560.0893 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.09658 216.5
[M+Na]+ 583.07852 226.6
[M-H]- 559.08202 223.0
[M+NH4]+ 578.12312 220.6
[M+K]+ 599.05246 224.6
[M+H-H2O]+ 543.08656 203.4
[M+HCOO]- 605.08750 214.5
[M+CH3COO]- 619.10315 244.6
[M+Na-2H]- 581.06397 214.7
[M]+ 560.08875 228.3
[M]- 560.08985 228.3
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.