CID 135406405

Nsc628331

Structural Information

Molecular Formula
C15H14O7
SMILES
CC(=O)CC1=C(C(=O)C2=C(C=C(C(=C2C1=O)O)CO)O)OC
InChI
InChI=1S/C15H14O7/c1-6(17)3-8-13(20)11-10(14(21)15(8)22-2)9(18)4-7(5-16)12(11)19/h4,16,18-19H,3,5H2,1-2H3
InChIKey
YLLNYZYJWBTALX-UHFFFAOYSA-N
Compound name
5,8-dihydroxy-6-(hydroxymethyl)-2-methoxy-3-(2-oxopropyl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.07394 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.08122 162.1
[M+Na]+ 329.06316 171.8
[M-H]- 305.06666 163.7
[M+NH4]+ 324.10776 176.7
[M+K]+ 345.03710 169.1
[M+H-H2O]+ 289.07120 156.6
[M+HCOO]- 351.07214 179.1
[M+CH3COO]- 365.08779 202.7
[M+Na-2H]- 327.04861 162.7
[M]+ 306.07339 166.2
[M]- 306.07449 166.2
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.