CID 6479494

3,4-bis[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]benzoic acid

Structural Information

Molecular Formula
C25H20N2O8
SMILES
C1=CC(=C(C=C1/C=C/C(=O)NC2=C(C=C(C=C2)C(=O)O)NC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O
InChI
InChI=1S/C25H20N2O8/c28-19-7-1-14(11-21(19)30)3-9-23(32)26-17-6-5-16(25(34)35)13-18(17)27-24(33)10-4-15-2-8-20(29)22(31)12-15/h1-13,28-31H,(H,26,32)(H,27,33)(H,34,35)/b9-3+,10-4+
InChIKey
XAQHHMOQFIYLKM-LQIBPGRFSA-N
Compound name
3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.12198 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.12926 209.9
[M+Na]+ 499.11120 213.0
[M-H]- 475.11470 213.3
[M+NH4]+ 494.15580 212.7
[M+K]+ 515.08514 208.5
[M+H-H2O]+ 459.11924 200.0
[M+HCOO]- 521.12018 225.2
[M+CH3COO]- 535.13583 233.5
[M+Na-2H]- 497.09665 206.5
[M]+ 476.12143 207.7
[M]- 476.12253 207.7
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.