CID 6476207

(e)-3-[4-[2-acetoxy-5-[(e)-3-hydroxy-3-oxo-prop-1-enyl]-3-methoxy-phenoxy]phenyl]prop-2-enoic acid

Structural Information

Molecular Formula
C21H18O8
SMILES
CC(=O)OC1=C(C=C(C=C1OC2=CC=C(C=C2)/C=C/C(=O)O)/C=C/C(=O)O)OC
InChI
InChI=1S/C21H18O8/c1-13(22)28-21-17(27-2)11-15(6-10-20(25)26)12-18(21)29-16-7-3-14(4-8-16)5-9-19(23)24/h3-12H,1-2H3,(H,23,24)(H,25,26)/b9-5+,10-6+
InChIKey
OWIRHDPQOVIJBL-NXZHAISVSA-N
Compound name
(E)-3-[4-[2-acetyloxy-5-[(E)-2-carboxyethenyl]-3-methoxyphenoxy]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.10016 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.10744 188.3
[M+Na]+ 421.08938 194.0
[M-H]- 397.09288 192.3
[M+NH4]+ 416.13398 197.4
[M+K]+ 437.06332 191.3
[M+H-H2O]+ 381.09742 179.8
[M+HCOO]- 443.09836 206.6
[M+CH3COO]- 457.11401 217.1
[M+Na-2H]- 419.07483 186.1
[M]+ 398.09961 193.5
[M]- 398.10071 193.5
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

No patent data available for this compound.