CID 99298

Isodiospyrin

Structural Information

Molecular Formula
C22H14O6
SMILES
CC1=CC2=C(C(=O)C=CC2=O)C(=C1C3=C4C(=O)C=CC(=O)C4=C(C=C3C)O)O
InChI
InChI=1S/C22H14O6/c1-9-7-11-12(23)3-4-13(24)19(11)22(28)18(9)17-10(2)8-16(27)20-14(25)5-6-15(26)21(17)20/h3-8,27-28H,1-2H3
InChIKey
OEEOHKZVBKYMBA-UHFFFAOYSA-N
Compound name
5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

16
Patents

374.07904 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.08632 183.3
[M+Na]+ 397.06826 194.8
[M-H]- 373.07176 190.7
[M+NH4]+ 392.11286 196.6
[M+K]+ 413.04220 189.6
[M+H-H2O]+ 357.07630 175.2
[M+HCOO]- 419.07724 199.5
[M+CH3COO]- 433.09289 220.8
[M+Na-2H]- 395.05371 184.0
[M]+ 374.07849 185.8
[M]- 374.07959 185.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe