CID 25244020

4-coumaroyl-4'-hydroxyphenyllactate

Structural Information

Molecular Formula
C18H16O6
SMILES
C1=CC(=CC=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O
InChI
InChI=1S/C18H16O6/c19-14-6-1-12(2-7-14)5-10-17(21)24-16(18(22)23)11-13-3-8-15(20)9-4-13/h1-10,16,19-20H,11H2,(H,22,23)/b10-5+/t16-/m1/s1
InChIKey
LVPGCTXCBGXZHO-ZWIJEDICSA-N
Compound name
(2R)-3-(4-hydroxyphenyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

328.0947 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10198 174.1
[M+Na]+ 351.08392 178.8
[M-H]- 327.08742 176.5
[M+NH4]+ 346.12852 185.2
[M+K]+ 367.05786 175.3
[M+H-H2O]+ 311.09196 166.4
[M+HCOO]- 373.09290 191.3
[M+CH3COO]- 387.10855 200.8
[M+Na-2H]- 349.06937 173.8
[M]+ 328.09415 174.2
[M]- 328.09525 174.2
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