CID 10018570

Avenanthramide k

Structural Information

Molecular Formula
C16H13NO6
SMILES
C1=CC(=C(C=C1/C=C/C(=O)NC2=C(C=CC(=C2)O)C(=O)O)O)O
InChI
InChI=1S/C16H13NO6/c18-10-3-4-11(16(22)23)12(8-10)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,18-20H,(H,17,21)(H,22,23)/b6-2+
InChIKey
OSILFOKGSJBVLY-QHHAFSJGSA-N
Compound name
2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-4-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

315.07428 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.08156 169.0
[M+Na]+ 338.06350 175.3
[M-H]- 314.06700 171.0
[M+NH4]+ 333.10810 180.2
[M+K]+ 354.03744 171.1
[M+H-H2O]+ 298.07154 161.7
[M+HCOO]- 360.07248 187.3
[M+CH3COO]- 374.08813 200.0
[M+Na-2H]- 336.04895 169.5
[M]+ 315.07373 167.3
[M]- 315.07483 167.3
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