CID 11024779

Avenanthramide 2s

Structural Information

Molecular Formula
C18H17NO7
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)NC2=C(C=C(C=C2)O)C(=O)O
InChI
InChI=1S/C18H17NO7/c1-25-14-7-10(8-15(26-2)17(14)22)3-6-16(21)19-13-5-4-11(20)9-12(13)18(23)24/h3-9,20,22H,1-2H3,(H,19,21)(H,23,24)/b6-3+
InChIKey
IYRNSMDETLBKHB-ZZXKWVIFSA-N
Compound name
5-hydroxy-2-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
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