CID 470562

Chembl315855

Structural Information

Molecular Formula
C20H18F2N2O6
SMILES
C1=CC(=C(C=C1F)C(=O)O)NC(=O)CCCCC(=O)NC2=C(C=C(C=C2)F)C(=O)O
InChI
InChI=1S/C20H18F2N2O6/c21-11-5-7-15(13(9-11)19(27)28)23-17(25)3-1-2-4-18(26)24-16-8-6-12(22)10-14(16)20(29)30/h5-10H,1-4H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChIKey
DCLMUZAQPSKFNP-UHFFFAOYSA-N
Compound name
2-[[6-(2-carboxy-4-fluoroanilino)-6-oxohexanoyl]amino]-5-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.11328 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.12056 194.1
[M+Na]+ 443.10250 198.3
[M-H]- 419.10600 195.3
[M+NH4]+ 438.14710 201.6
[M+K]+ 459.07644 194.9
[M+H-H2O]+ 403.11054 183.6
[M+HCOO]- 465.11148 211.2
[M+CH3COO]- 479.12713 228.1
[M+Na-2H]- 441.08795 190.6
[M]+ 420.11273 192.6
[M]- 420.11383 192.6
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.