CID 137321758

Brn 1998597

Structural Information

Molecular Formula
C15H16O7
SMILES
CC(CCC1=C(C=C2C(=C1O)C(=O)C(=O)C(=C2O)O)OC)O
InChI
InChI=1S/C15H16O7/c1-6(16)3-4-7-9(22-2)5-8-10(11(7)17)13(19)15(21)14(20)12(8)18/h5-6,16-18,20H,3-4H2,1-2H3
InChIKey
HBIWNAFKEUMYDM-UHFFFAOYSA-N
Compound name
3,4,8-trihydroxy-7-(3-hydroxybutyl)-6-methoxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.0896 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.09688 164.5
[M+Na]+ 331.07882 173.5
[M-H]- 307.08232 164.8
[M+NH4]+ 326.12342 178.5
[M+K]+ 347.05276 170.7
[M+H-H2O]+ 291.08686 159.1
[M+HCOO]- 353.08780 179.8
[M+CH3COO]- 367.10345 201.3
[M+Na-2H]- 329.06427 164.5
[M]+ 308.08905 167.5
[M]- 308.09015 167.5
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

No patent data available for this compound.