CID 68977099

Schembl4257096

Structural Information

Molecular Formula
C30H26F2N6O
SMILES
CC(C)(C(C1CN(C1)C(C2=CC=C(C=C2)C#N)C3=CC=CC(=C3)C4=NN=C(O4)N)C5=CC(=CC(=C5)C#N)F)F
InChI
InChI=1S/C30H26F2N6O/c1-30(2,32)26(23-10-19(15-34)11-25(31)13-23)24-16-38(17-24)27(20-8-6-18(14-33)7-9-20)21-4-3-5-22(12-21)28-36-37-29(35)39-28/h3-13,24,26-27H,16-17H2,1-2H3,(H2,35,37)
InChIKey
AKSVEYGFHNXCSL-UHFFFAOYSA-N
Compound name
3-[1-[1-[[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-(4-cyanophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

524.2136 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.22088 213.9
[M+Na]+ 547.20282 219.3
[M-H]- 523.20632 215.0
[M+NH4]+ 542.24742 208.9
[M+K]+ 563.17676 215.4
[M+H-H2O]+ 507.21086 188.1
[M+HCOO]- 569.21180 216.1
[M+CH3COO]- 583.22745 214.0
[M+Na-2H]- 545.18827 207.2
[M]+ 524.21305 207.6
[M]- 524.21415 207.6
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

patents stripe