CID 470571

Chembl89841

Structural Information

Molecular Formula
C22H18N4O6
SMILES
C1=CC(=C(C=C1C#N)C(=O)O)NC(=O)CCCCC(=O)NC2=C(C=C(C=C2)C#N)C(=O)O
InChI
InChI=1S/C22H18N4O6/c23-11-13-5-7-17(15(9-13)21(29)30)25-19(27)3-1-2-4-20(28)26-18-8-6-14(12-24)10-16(18)22(31)32/h5-10H,1-4H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
InChIKey
QEXQGTRVOMWDKY-UHFFFAOYSA-N
Compound name
2-[[6-(2-carboxy-4-cyanoanilino)-6-oxohexanoyl]amino]-5-cyanobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

434.12262 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.12990 211.1
[M+Na]+ 457.11184 217.0
[M-H]- 433.11534 212.9
[M+NH4]+ 452.15644 214.9
[M+K]+ 473.08578 213.2
[M+H-H2O]+ 417.11988 193.8
[M+HCOO]- 479.12082 219.5
[M+CH3COO]- 493.13647 246.1
[M+Na-2H]- 455.09729 205.5
[M]+ 434.12207 202.5
[M]- 434.12317 202.5
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.