CID 394758

Nsc698461

Structural Information

Molecular Formula
C32H27N5O4
SMILES
CC(=O)N1C(OC(=N1)C2=CC=CC=C2NC3=CC=CC=C3C4=NN(C(O4)C5=CC=CC=C5)C(=O)C)C6=CC=CC=C6
InChI
InChI=1S/C32H27N5O4/c1-21(38)36-31(23-13-5-3-6-14-23)40-29(34-36)25-17-9-11-19-27(25)33-28-20-12-10-18-26(28)30-35-37(22(2)39)32(41-30)24-15-7-4-8-16-24/h3-20,31-33H,1-2H3
InChIKey
WJICGEQVSYSGKX-UHFFFAOYSA-N
Compound name
1-[5-[2-[2-(3-acetyl-2-phenyl-2H-1,3,4-oxadiazol-5-yl)anilino]phenyl]-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.2063 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.21358 229.5
[M+Na]+ 568.19552 234.2
[M-H]- 544.19902 244.9
[M+NH4]+ 563.24012 227.6
[M+K]+ 584.16946 229.7
[M+H-H2O]+ 528.20356 216.0
[M+HCOO]- 590.20450 243.5
[M+CH3COO]- 604.22015 235.5
[M+Na-2H]- 566.18097 223.8
[M]+ 545.20575 230.1
[M]- 545.20685 230.1
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.