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 165.0
[M+Na]+ 353.02679 175.9
[M-H]- 329.03029 166.6
[M+NH4]+ 348.07139 180.7
[M+K]+ 369.00073 172.7
[M+H-H2O]+ 313.03483 160.3
[M+HCOO]- 375.03577 178.5
[M+CH3COO]- 389.05142 205.2
[M+Na-2H]- 351.01224 168.1
[M]+ 330.03702 166.9
[M]- 330.03812 166.9
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

No patent data available for this compound.