CID 71597403

6-acetonyl-1,3-dihydroxy-8-methoxy-4a,9a-dihydroanthracene-9,10-dione

Structural Information

Molecular Formula
C18H16O6
SMILES
CC(=O)CC1=CC2=C(C(=C1)OC)C(=O)C3C(C2=O)C=C(C=C3O)O
InChI
InChI=1S/C18H16O6/c1-8(19)3-9-4-11-16(14(5-9)24-2)18(23)15-12(17(11)22)6-10(20)7-13(15)21/h4-7,12,15,20-21H,3H2,1-2H3
InChIKey
VUHRVYNSPIYNRS-UHFFFAOYSA-N
Compound name
1,3-dihydroxy-8-methoxy-6-(2-oxopropyl)-4a,9a-dihydroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.0947 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.101976 169.9
[M+Na]+ 351.083918 179.2
[M-H]- 327.087424 173.3
[M+NH4]+ 346.128523 185.2
[M+K]+ 367.057858 175.6
[M+H-H2O]+ 311.091960 163.6
[M+HCOO]- 373.092901 185.5
[M+CH3COO]- 387.108551 209.9
[M+Na-2H]- 349.069366 171.5
[M]+ 328.09415142 172.8
[M]- 328.09524858 172.8
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.