CID 372621

Chembl2002459

Structural Information

Molecular Formula
C16H8F2N2O4
SMILES
C1=CC2=C(C=C1N)OC3=C4N2C=C(C(=O)C4=CC(=C3F)F)C(=O)O
InChI
InChI=1S/C16H8F2N2O4/c17-9-4-7-13-15(12(9)18)24-11-3-6(19)1-2-10(11)20(13)5-8(14(7)21)16(22)23/h1-5H,19H2,(H,22,23)
InChIKey
NOZQIQAUUCNHJI-UHFFFAOYSA-N
Compound name
5-amino-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

330.04523 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.05251 172.3
[M+Na]+ 353.03445 184.5
[M-H]- 329.03795 174.3
[M+NH4]+ 348.07905 186.1
[M+K]+ 369.00839 180.1
[M+H-H2O]+ 313.04249 162.3
[M+HCOO]- 375.04343 186.5
[M+CH3COO]- 389.05908 183.0
[M+Na-2H]- 351.01990 177.7
[M]+ 330.04468 173.4
[M]- 330.04578 173.4
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