CID 26322709

Deoxyherqueinone(1-)

Structural Information

Molecular Formula
C20H20O6
SMILES
C[C@@H]1C(C2=C(C3=C4C(=C2O1)C(=CC(=O)C4=C(C(=C3O)OC)O)C)O)(C)C
InChI
InChI=1S/C20H20O6/c1-7-6-9(21)11-12-10(7)18-14(20(3,4)8(2)26-18)15(22)13(12)17(24)19(25-5)16(11)23/h6,8,22-24H,1-5H3/t8-/m1/s1
InChIKey
KMPAOJFBQSXEAI-MRVPVSSYSA-N
Compound name
(9R)-4,6,7-trihydroxy-5-methoxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

356.12598 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.13326 181.1
[M+Na]+ 379.11520 193.4
[M-H]- 355.11870 185.4
[M+NH4]+ 374.15980 199.3
[M+K]+ 395.08914 190.1
[M+H-H2O]+ 339.12324 176.7
[M+HCOO]- 401.12418 194.2
[M+CH3COO]- 415.13983 217.0
[M+Na-2H]- 377.10065 183.2
[M]+ 356.12543 188.5
[M]- 356.12653 188.5
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