CID 9499905

339110-08-6

Structural Information

Molecular Formula
C26H22N4O8
SMILES
CC(=O)NC1=C(C=CC(=C1)NC(=O)C2=CC(=CC=C2)C(=O)NC3=CC(=C(C=C3)C(=O)O)NC(=O)C)C(=O)O
InChI
InChI=1S/C26H22N4O8/c1-13(31)27-21-11-17(6-8-19(21)25(35)36)29-23(33)15-4-3-5-16(10-15)24(34)30-18-7-9-20(26(37)38)22(12-18)28-14(2)32/h3-12H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,30,34)(H,35,36)(H,37,38)
InChIKey
LGWPPGIVWYQTKA-UHFFFAOYSA-N
Compound name
2-acetamido-4-[[3-[(3-acetamido-4-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.14374 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.15102 218.5
[M+Na]+ 541.13296 219.0
[M-H]- 517.13646 225.4
[M+NH4]+ 536.17756 220.3
[M+K]+ 557.10690 218.9
[M+H-H2O]+ 501.14100 207.6
[M+HCOO]- 563.14194 237.2
[M+CH3COO]- 577.15759 254.0
[M+Na-2H]- 539.11841 214.9
[M]+ 518.14319 217.7
[M]- 518.14429 217.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.