CID 3063205

100093-49-0

Structural Information

Molecular Formula
C25H20N2O8
SMILES
COC1=C(C=CC(=C1)C=C(C(=O)NC2=CC=CC=C2C(=O)O)C(=O)NC3=CC=CC=C3C(=O)O)O
InChI
InChI=1S/C25H20N2O8/c1-35-21-13-14(10-11-20(21)28)12-17(22(29)26-18-8-4-2-6-15(18)24(31)32)23(30)27-19-9-5-3-7-16(19)25(33)34/h2-13,28H,1H3,(H,26,29)(H,27,30)(H,31,32)(H,33,34)
InChIKey
OBXDRXVVPNGBDZ-UHFFFAOYSA-N
Compound name
2-[[2-[(2-carboxyphenyl)carbamoyl]-3-(4-hydroxy-3-methoxyphenyl)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

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.12926 208.0
[M+Na]+ 499.11120 209.6
[M-H]- 475.11470 213.5
[M+NH4]+ 494.15580 211.4
[M+K]+ 515.08514 207.7
[M+H-H2O]+ 459.11924 197.8
[M+HCOO]- 521.12018 224.6
[M+CH3COO]- 535.13583 236.6
[M+Na-2H]- 497.09665 204.9
[M]+ 476.12143 207.4
[M]- 476.12253 207.4
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.