CID 131751404

1,3,5-trihydroxy-6,7-dimethoxy-2-methylanthraquinone

Structural Information

Molecular Formula
C17H14O7
SMILES
CC1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C(=C3C2=O)O)OC)OC)O
InChI
InChI=1S/C17H14O7/c1-6-9(18)4-7-11(13(6)19)15(21)8-5-10(23-2)17(24-3)16(22)12(8)14(7)20/h4-5,18-19,22H,1-3H3
InChIKey
RMPPFTPDOBBBQE-UHFFFAOYSA-N
Compound name
1,5,7-trihydroxy-2,3-dimethoxy-6-methylanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

330.07394 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08122 169.2
[M+Na]+ 353.06316 180.8
[M-H]- 329.06666 172.5
[M+NH4]+ 348.10776 184.3
[M+K]+ 369.03710 177.8
[M+H-H2O]+ 313.07120 163.1
[M+HCOO]- 375.07214 185.8
[M+CH3COO]- 389.08779 209.4
[M+Na-2H]- 351.04861 171.7
[M]+ 330.07339 175.0
[M]- 330.07449 175.0
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.