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
4
Annotation Hits

0
References

9
Patents

344.0896 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.096876 176.5
[M+Na]+ 367.078818 181.4
[M-H]- 343.082324 177.8
[M+NH4]+ 362.123423 186.3
[M+K]+ 383.052758 178.0
[M+H-H2O]+ 327.086860 168.9
[M+HCOO]- 389.087801 192.3
[M+CH3COO]- 403.103451 202.4
[M+Na-2H]- 365.064266 175.2
[M]+ 344.08905142 176.6
[M]- 344.09014858 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

patents stripe