CID 131750842

Avenanthramide a2

Structural Information

Molecular Formula
C18H19NO7
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)NC2=CC(=C(C=C2C(O)O)O)OC)O
InChI
InChI=1S/C18H19NO7/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/h3-9,18,20-21,23-24H,1-2H3,(H,19,22)/b6-4+
InChIKey
PESXZYVWZYEQPY-GQCTYLIASA-N
Compound name
(E)-N-[2-(dihydroxymethyl)-4-hydroxy-5-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

361.11615 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.12343 181.3
[M+Na]+ 384.10537 187.0
[M-H]- 360.10887 183.3
[M+NH4]+ 379.14997 190.8
[M+K]+ 400.07931 184.0
[M+H-H2O]+ 344.11341 173.4
[M+HCOO]- 406.11435 198.8
[M+CH3COO]- 420.13000 210.5
[M+Na-2H]- 382.09082 180.2
[M]+ 361.11560 182.9
[M]- 361.11670 182.9
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