CID 25244691

4-coumaroyl-3',4'-dihydroxyphenyllactate

Structural Information

Molecular Formula
C18H16O7
SMILES
C1=CC(=CC=C1/C=C/C(=O)O[C@H](CC2=CC(=C(C=C2)O)O)C(=O)O)O
InChI
InChI=1S/C18H16O7/c19-13-5-1-11(2-6-13)4-8-17(22)25-16(18(23)24)10-12-3-7-14(20)15(21)9-12/h1-9,16,19-21H,10H2,(H,23,24)/b8-4+/t16-/m1/s1
InChIKey
KIMHJUCTTIEANQ-KZJSRBBCSA-N
Compound name
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

344.0896 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.09688 178.2
[M+Na]+ 367.07882 187.9
[M+NH4]+ 362.12342 181.4
[M+K]+ 383.05276 185.1
[M-H]- 343.08232 177.3
[M+Na-2H]- 365.06427 181.2
[M]+ 344.08905 178.8
[M]- 344.09015 178.8
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.