CID 362421

1,3,8-trihydroxy-6-methoxy-3-methyl-2,4-dihydro-1h-anthracene-9,10-dione

Structural Information

Molecular Formula
C16H16O6
SMILES
CC1(CC(C2=C(C1)C(=O)C3=C(C2=O)C(=CC(=C3)OC)O)O)O
InChI
InChI=1S/C16H16O6/c1-16(21)5-9-13(11(18)6-16)15(20)12-8(14(9)19)3-7(22-2)4-10(12)17/h3-4,11,17-18,21H,5-6H2,1-2H3
InChIKey
LRHFZXBVDMVFCW-UHFFFAOYSA-N
Compound name
1,3,8-trihydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

35
Patents

304.0947 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.10198 164.2
[M+Na]+ 327.08392 174.2
[M-H]- 303.08742 166.5
[M+NH4]+ 322.12852 182.0
[M+K]+ 343.05786 170.5
[M+H-H2O]+ 287.09196 159.0
[M+HCOO]- 349.09290 178.2
[M+CH3COO]- 363.10855 201.4
[M+Na-2H]- 325.06937 168.0
[M]+ 304.09415 165.0
[M]- 304.09525 165.0
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

patents stripe