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

1
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

literature stripe

Patent stripe

patents stripe