CID 14285022

1,3,5,8-tetrahydroxy-6-methoxy-2-methylanthraquinone

Structural Information

Molecular Formula
C16H12O7
SMILES
CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C(=C(C=C3O)OC)O)O
InChI
InChI=1S/C16H12O7/c1-5-7(17)3-6-10(13(5)19)16(22)11-8(18)4-9(23-2)15(21)12(11)14(6)20/h3-4,17-19,21H,1-2H3
InChIKey
WYAGLAMLQQEAEL-UHFFFAOYSA-N
Compound name
1,3,5,8-tetrahydroxy-6-methoxy-2-methylanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.0583 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.065576 165.3
[M+Na]+ 339.047518 177.0
[M-H]- 315.051024 167.4
[M+NH4]+ 334.092123 180.3
[M+K]+ 355.021458 173.3
[M+H-H2O]+ 299.055560 159.7
[M+HCOO]- 361.056501 180.7
[M+CH3COO]- 375.072151 204.5
[M+Na-2H]- 337.032966 167.9
[M]+ 316.05775142 169.0
[M]- 316.05884858 169.0
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

No patent data available for this compound.