CID 470555

Chembl315784

Structural Information

Molecular Formula
C20H20N2O6
SMILES
C1=CC=C(C(=C1)C(=O)O)NC(=O)CCCCC(=O)NC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C20H20N2O6/c23-17(21-15-9-3-1-7-13(15)19(25)26)11-5-6-12-18(24)22-16-10-4-2-8-14(16)20(27)28/h1-4,7-10H,5-6,11-12H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28)
InChIKey
WFLXRCUOXLSGPW-UHFFFAOYSA-N
Compound name
2-[[6-(2-carboxyanilino)-6-oxohexanoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.13214 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.13942 188.7
[M+Na]+ 407.12136 191.0
[M-H]- 383.12486 192.0
[M+NH4]+ 402.16596 197.1
[M+K]+ 423.09530 188.2
[M+H-H2O]+ 367.12940 179.7
[M+HCOO]- 429.13034 207.9
[M+CH3COO]- 443.14599 220.1
[M+Na-2H]- 405.10681 187.7
[M]+ 384.13159 188.5
[M]- 384.13269 188.5
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

No patent data available for this compound.