CID 137185904

Blighinone

Structural Information

Molecular Formula
C16H10O8
SMILES
CC1(C2=C(C(=O)C=CC2=O)C3=C(C=C(C(=C3C1=O)O)C(=O)O)O)O
InChI
InChI=1S/C16H10O8/c1-16(24)12-7(18)3-2-6(17)10(12)9-8(19)4-5(15(22)23)13(20)11(9)14(16)21/h2-4,19-20,24H,1H3,(H,22,23)
InChIKey
YFUQJMOETZJFHO-UHFFFAOYSA-N
Compound name
1,4,9-trihydroxy-9-methyl-5,8,10-trioxophenanthrene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.03757 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.04485 168.5
[M+Na]+ 353.02679 179.9
[M+NH4]+ 348.07139 174.2
[M+K]+ 369.00073 175.4
[M-H]- 329.03029 166.9
[M+Na-2H]- 351.01224 170.0
[M]+ 330.03702 169.3
[M]- 330.03812 169.3
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.