CID 139597409

Dtxsid601027415

Structural Information

Molecular Formula
C19H17FN2O6
SMILES
C1CCC2=C(C1)C(=O)N(C2=O)C3=C(C=C4C(=C3)N(C(=O)CO4)CCC(=O)O)F
InChI
InChI=1S/C19H17FN2O6/c20-12-7-15-14(21(6-5-17(24)25)16(23)9-28-15)8-13(12)22-18(26)10-3-1-2-4-11(10)19(22)27/h7-8H,1-6,9H2,(H,24,25)
InChIKey
UZNFWTZACJHTFC-UHFFFAOYSA-N
Compound name
3-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

388.10706 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.114336 187.6
[M+Na]+ 411.096278 195.2
[M-H]- 387.099784 191.2
[M+NH4]+ 406.140883 197.8
[M+K]+ 427.070218 191.4
[M+H-H2O]+ 371.104320 178.5
[M+HCOO]- 433.105261 197.5
[M+CH3COO]- 447.120911 220.0
[M+Na-2H]- 409.081726 185.3
[M]+ 388.10651142 186.3
[M]- 388.10760858 186.3
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

No patent data available for this compound.