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]+ 329.10198 169.9
[M+Na]+ 351.08392 179.2
[M-H]- 327.08742 173.3
[M+NH4]+ 346.12852 185.2
[M+K]+ 367.05786 175.6
[M+H-H2O]+ 311.09196 163.6
[M+HCOO]- 373.09290 185.5
[M+CH3COO]- 387.10855 209.9
[M+Na-2H]- 349.06937 171.5
[M]+ 328.09415 172.8
[M]- 328.09525 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.