CID 470566

Chembl88463

Structural Information

Molecular Formula
C22H24N2O8
SMILES
COC1=CC(=C(C=C1)NC(=O)CCCCC(=O)NC2=C(C=C(C=C2)OC)C(=O)O)C(=O)O
InChI
InChI=1S/C22H24N2O8/c1-31-13-7-9-17(15(11-13)21(27)28)23-19(25)5-3-4-6-20(26)24-18-10-8-14(32-2)12-16(18)22(29)30/h7-12H,3-6H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChIKey
YWLLEUSTBASKAE-UHFFFAOYSA-N
Compound name
2-[[6-(2-carboxy-4-methoxyanilino)-6-oxohexanoyl]amino]-5-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

444.15326 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.16054 201.5
[M+Na]+ 467.14248 204.0
[M-H]- 443.14598 205.1
[M+NH4]+ 462.18708 207.8
[M+K]+ 483.11642 203.0
[M+H-H2O]+ 427.15052 192.0
[M+HCOO]- 489.15146 220.3
[M+CH3COO]- 503.16711 233.4
[M+Na-2H]- 465.12793 198.7
[M]+ 444.15271 205.7
[M]- 444.15381 205.7
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.