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

literature stripe

Patent stripe

patents stripe