CID 135426515

Chembl1688543

Structural Information

Molecular Formula
C14H6O9
SMILES
C1=C(C(=O)C2=C3C1=C(OC4=C3C(=C(O2)O)C(=C(C4=O)O)O)O)O
InChI
InChI=1S/C14H6O9/c15-3-1-2-4-5-6(14(21)23-11(4)7(3)16)8(17)9(18)10(19)12(5)22-13(2)20/h1,15,17-18,20-21H
InChIKey
UCKGLEMDCQLHHW-UHFFFAOYSA-N
Compound name
3,5,6,10,13-pentahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),3,5,8(16),10,12-hexaene-7,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

318.0012 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.00848 164.5
[M+Na]+ 340.99042 178.0
[M-H]- 316.99392 167.4
[M+NH4]+ 336.03502 177.2
[M+K]+ 356.96436 177.4
[M+H-H2O]+ 300.99846 157.6
[M+HCOO]- 362.99940 178.3
[M+CH3COO]- 377.01505 176.6
[M+Na-2H]- 338.97587 173.4
[M]+ 318.00065 173.9
[M]- 318.00175 173.9
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