CID 9975772

Abruquinone a

Structural Information

Molecular Formula
C19H20O7
SMILES
COC1=C(C=C2C(=C1)CC(CO2)C3=CC(=O)C(=C(C3=O)OC)OC)OC
InChI
InChI=1S/C19H20O7/c1-22-15-6-10-5-11(9-26-14(10)8-16(15)23-2)12-7-13(20)18(24-3)19(25-4)17(12)21/h6-8,11H,5,9H2,1-4H3
InChIKey
ILLAZKQERSVUDX-UHFFFAOYSA-N
Compound name
5-(6,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

360.1209 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.12818 179.4
[M+Na]+ 383.11012 188.1
[M-H]- 359.11362 188.2
[M+NH4]+ 378.15472 192.1
[M+K]+ 399.08406 187.9
[M+H-H2O]+ 343.11816 170.9
[M+HCOO]- 405.11910 198.0
[M+CH3COO]- 419.13475 218.1
[M+Na-2H]- 381.09557 181.5
[M]+ 360.12035 186.8
[M]- 360.12145 186.8
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.