CID 183408

112078-70-3

Structural Information

Molecular Formula
C17H12O6
SMILES
COC1=CC2=C3C(=CC(=O)O2)C4=CC(=C(C=C4OC3=C1)OC)O
InChI
InChI=1S/C17H12O6/c1-20-8-3-14-17-10(6-16(19)23-15(17)4-8)9-5-11(18)13(21-2)7-12(9)22-14/h3-7,18H,1-2H3
InChIKey
ZXZGQGQLKDSDFC-UHFFFAOYSA-N
Compound name
4-hydroxy-5,11-dimethoxy-8,14-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-15-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.0634 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.07068 166.1
[M+Na]+ 335.05262 177.6
[M-H]- 311.05612 173.1
[M+NH4]+ 330.09722 181.3
[M+K]+ 351.02656 177.0
[M+H-H2O]+ 295.06066 158.1
[M+HCOO]- 357.06160 183.4
[M+CH3COO]- 371.07725 178.9
[M+Na-2H]- 333.03807 175.6
[M]+ 312.06285 175.0
[M]- 312.06395 175.0
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

No patent data available for this compound.