CID 10087955

Avenanthramide b

Structural Information

Molecular Formula
C17H15NO6
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)NC2=C(C=C(C=C2)O)C(=O)O)O
InChI
InChI=1S/C17H15NO6/c1-24-15-8-10(2-6-14(15)20)3-7-16(21)18-13-5-4-11(19)9-12(13)17(22)23/h2-9,19-20H,1H3,(H,18,21)(H,22,23)/b7-3+
InChIKey
JXFZHMCSCYADIX-XVNBXDOJSA-N
Compound name
5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

576
Patents

329.08994 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.097216 173.1
[M+Na]+ 352.079158 179.4
[M-H]- 328.082664 176.3
[M+NH4]+ 347.123763 184.4
[M+K]+ 368.053098 175.7
[M+H-H2O]+ 312.087200 165.4
[M+HCOO]- 374.088141 192.6
[M+CH3COO]- 388.103791 205.0
[M+Na-2H]- 350.064606 173.5
[M]+ 329.08939142 173.6
[M]- 329.09048858 173.6
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

patents stripe