CID 497777

Chembl307084

Structural Information

Molecular Formula
C22H19N3O5
SMILES
CCOC(=O)C1=CC=CC=C1C2=CN=C(O2)NC3=CC(=C(C=C3)C4=CN=CO4)OC
InChI
InChI=1S/C22H19N3O5/c1-3-28-21(26)16-7-5-4-6-15(16)20-12-24-22(30-20)25-14-8-9-17(18(10-14)27-2)19-11-23-13-29-19/h4-13H,3H2,1-2H3,(H,24,25)
InChIKey
DERYXFKTKLCVIV-UHFFFAOYSA-N
Compound name
ethyl 2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-1,3-oxazol-5-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

405.13248 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.13976 193.3
[M+Na]+ 428.12170 201.6
[M-H]- 404.12520 206.5
[M+NH4]+ 423.16630 201.3
[M+K]+ 444.09564 200.1
[M+H-H2O]+ 388.12974 183.4
[M+HCOO]- 450.13068 216.9
[M+CH3COO]- 464.14633 204.5
[M+Na-2H]- 426.10715 194.7
[M]+ 405.13193 201.5
[M]- 405.13303 201.5
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.