CID 5281855

Ellagic acid

Structural Information

Molecular Formula
C14H6O8
SMILES
C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O
InChI
InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
InChIKey
AFSDNFLWKVMVRB-UHFFFAOYSA-N
Compound name
6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

2225
References

34901
Patents

302.00626 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.01354 159.5
[M+Na]+ 324.99548 175.9
[M+NH4]+ 320.04008 165.9
[M+K]+ 340.96942 172.1
[M-H]- 300.99898 162.2
[M+Na-2H]- 322.98093 161.1
[M]+ 302.00571 162.6
[M]- 302.00681 162.6
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