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]+ 331.081216 169.2
[M+Na]+ 353.063158 180.8
[M-H]- 329.066664 172.5
[M+NH4]+ 348.107763 184.3
[M+K]+ 369.037098 177.8
[M+H-H2O]+ 313.071200 163.1
[M+HCOO]- 375.072141 185.8
[M+CH3COO]- 389.087791 209.4
[M+Na-2H]- 351.048606 171.7
[M]+ 330.07339142 175.0
[M]- 330.07448858 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.