CID 25245063

Caffeoyl-4'-hydroxyphenyllactate

Structural Information

Molecular Formula
C18H16O7
SMILES
C1=CC(=CC=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O
InChI
InChI=1S/C18H16O7/c19-13-5-1-12(2-6-13)10-16(18(23)24)25-17(22)8-4-11-3-7-14(20)15(21)9-11/h1-9,16,19-21H,10H2,(H,23,24)/b8-4+/t16-/m1/s1
InChIKey
ZIUGAQNCXNLSFT-KZJSRBBCSA-N
Compound name
(2R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
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 176.5
[M+Na]+ 367.07882 181.4
[M-H]- 343.08232 177.8
[M+NH4]+ 362.12342 186.3
[M+K]+ 383.05276 178.0
[M+H-H2O]+ 327.08686 168.9
[M+HCOO]- 389.08780 192.3
[M+CH3COO]- 403.10345 202.4
[M+Na-2H]- 365.06427 175.2
[M]+ 344.08905 176.6
[M]- 344.09015 176.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.