CID 54704424

4-coumaroyltriacetic acid lactone

Structural Information

Molecular Formula
C15H12O5
SMILES
C1=CC(=CC=C1/C=C/C(=O)CC2=CC(=CC(=O)O2)O)O
InChI
InChI=1S/C15H12O5/c16-11-4-1-10(2-5-11)3-6-12(17)7-14-8-13(18)9-15(19)20-14/h1-6,8-9,16,18H,7H2/b6-3+
InChIKey
ZUILKEWVWUKSAO-ZZXKWVIFSA-N
Compound name
4-hydroxy-6-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

123
Patents

272.06848 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.07576 158.1
[M+Na]+ 295.05770 166.5
[M-H]- 271.06120 163.5
[M+NH4]+ 290.10230 171.6
[M+K]+ 311.03164 163.4
[M+H-H2O]+ 255.06574 150.9
[M+HCOO]- 317.06668 178.8
[M+CH3COO]- 331.08233 192.2
[M+Na-2H]- 293.04315 162.3
[M]+ 272.06793 160.0
[M]- 272.06903 160.0
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