CID 470564

Chembl88591

Structural Information

Molecular Formula
C20H18I2N2O6
SMILES
C1=CC(=C(C=C1I)C(=O)O)NC(=O)CCCCC(=O)NC2=C(C=C(C=C2)I)C(=O)O
InChI
InChI=1S/C20H18I2N2O6/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
JXLXRTSVLZGABV-UHFFFAOYSA-N
Compound name
2-[[6-(2-carboxy-4-iodoanilino)-6-oxohexanoyl]amino]-5-iodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

635.9254 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.93268 225.9
[M+Na]+ 658.91462 214.9
[M-H]- 634.91812 217.2
[M+NH4]+ 653.95922 224.3
[M+K]+ 674.88856 223.8
[M+H-H2O]+ 618.92266 210.8
[M+HCOO]- 680.92360 232.5
[M+CH3COO]- 694.93925 240.9
[M+Na-2H]- 656.90007 204.5
[M]+ 635.92485 220.7
[M]- 635.92595 220.7
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.