CID 494716

Nsc629157

Structural Information

Molecular Formula
C20H20O6
SMILES
CCCC(C(C1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C(=CC=C3)OC)O)O)O
InChI
InChI=1S/C20H20O6/c1-3-5-13(21)18(23)12-9-8-11-16(19(12)24)20(25)15-10(17(11)22)6-4-7-14(15)26-2/h4,6-9,13,18,21,23-24H,3,5H2,1-2H3
InChIKey
RGMLURGTVBEYSI-UHFFFAOYSA-N
Compound name
2-(1,2-dihydroxypentyl)-1-hydroxy-8-methoxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

356.12598 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.13326 180.2
[M+Na]+ 379.11520 187.5
[M-H]- 355.11870 181.7
[M+NH4]+ 374.15980 193.2
[M+K]+ 395.08914 183.8
[M+H-H2O]+ 339.12324 173.5
[M+HCOO]- 401.12418 193.7
[M+CH3COO]- 415.13983 213.5
[M+Na-2H]- 377.10065 180.6
[M]+ 356.12543 182.9
[M]- 356.12653 182.9
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

patents stripe