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]+ 389.11434 187.6
[M+Na]+ 411.09628 195.2
[M-H]- 387.09978 191.2
[M+NH4]+ 406.14088 197.8
[M+K]+ 427.07022 191.4
[M+H-H2O]+ 371.10432 178.5
[M+HCOO]- 433.10526 197.5
[M+CH3COO]- 447.12091 220.0
[M+Na-2H]- 409.08173 185.3
[M]+ 388.10651 186.3
[M]- 388.10761 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.