CID 101228785

Avenanthramide 2

Structural Information

Molecular Formula
C18H17NO7
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)NC2=CC(=C(C=C2C(=O)O)O)OC)O
InChI
InChI=1S/C18H17NO7/c1-25-15-7-10(3-5-13(15)20)4-6-17(22)19-12-9-16(26-2)14(21)8-11(12)18(23)24/h3-9,20-21H,1-2H3,(H,19,22)(H,23,24)/b6-4+
InChIKey
YDAKMIMUVCLFIN-GQCTYLIASA-N
Compound name
5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

121
Patents

359.1005 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.10778 182.3
[M+Na]+ 382.08972 192.3
[M+NH4]+ 377.13432 185.4
[M+K]+ 398.06366 189.1
[M-H]- 358.09322 182.5
[M+Na-2H]- 380.07517 185.4
[M]+ 359.09995 183.2
[M]- 359.10105 183.2
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