CID 637308

P-hydroxyphenethyl trans-ferulate

Structural Information

Molecular Formula
C18H18O5
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OCCC2=CC=C(C=C2)O)O
InChI
InChI=1S/C18H18O5/c1-22-17-12-14(4-8-16(17)20)5-9-18(21)23-11-10-13-2-6-15(19)7-3-13/h2-9,12,19-20H,10-11H2,1H3/b9-5+
InChIKey
JMSFLLZUCIXALN-WEVVVXLNSA-N
Compound name
2-(4-hydroxyphenyl)ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

7
Patents

314.11542 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.12270 172.2
[M+Na]+ 337.10464 178.8
[M-H]- 313.10814 176.3
[M+NH4]+ 332.14924 185.3
[M+K]+ 353.07858 174.8
[M+H-H2O]+ 297.11268 164.4
[M+HCOO]- 359.11362 192.6
[M+CH3COO]- 373.12927 200.9
[M+Na-2H]- 335.09009 173.9
[M]+ 314.11487 175.1
[M]- 314.11597 175.1
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