CID 470567

Chembl89669

Structural Information

Molecular Formula
C20H20N2O8
SMILES
C1=CC(=C(C=C1O)C(=O)O)NC(=O)CCCCC(=O)NC2=C(C=C(C=C2)O)C(=O)O
InChI
InChI=1S/C20H20N2O8/c23-11-5-7-15(13(9-11)19(27)28)21-17(25)3-1-2-4-18(26)22-16-8-6-12(24)10-14(16)20(29)30/h5-10,23-24H,1-4H2,(H,21,25)(H,22,26)(H,27,28)(H,29,30)
InChIKey
AYJXEWMGOQLVRU-UHFFFAOYSA-N
Compound name
2-[[6-(2-carboxy-4-hydroxyanilino)-6-oxohexanoyl]amino]-5-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.12198 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.12926 193.1
[M+Na]+ 439.11120 195.6
[M-H]- 415.11470 194.2
[M+NH4]+ 434.15580 199.0
[M+K]+ 455.08514 193.5
[M+H-H2O]+ 399.11924 184.3
[M+HCOO]- 461.12018 209.4
[M+CH3COO]- 475.13583 223.9
[M+Na-2H]- 437.09665 190.2
[M]+ 416.12143 192.9
[M]- 416.12253 192.9
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.