CID 13915428

3-o-methylellagic acid

Structural Information

Molecular Formula
C15H8O8
SMILES
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O)O
InChI
InChI=1S/C15H8O8/c1-21-11-7(17)3-5-9-8-4(15(20)23-13(9)11)2-6(16)10(18)12(8)22-14(5)19/h2-3,16-18H,1H3
InChIKey
FAARLWTXUUQFSN-UHFFFAOYSA-N
Compound name
6,7,13-trihydroxy-14-methoxy-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
3
Annotation Hits

19
References

19119
Patents

316.0219 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.029176 164.4
[M+Na]+ 339.011118 178.0
[M-H]- 315.014624 169.5
[M+NH4]+ 334.055723 178.6
[M+K]+ 354.985058 177.6
[M+H-H2O]+ 299.019160 157.1
[M+HCOO]- 361.020101 180.9
[M+CH3COO]- 375.035751 177.4
[M+Na-2H]- 336.996566 174.2
[M]+ 316.02135142 175.6
[M]- 316.02244858 175.6
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