CID 10476327

Sculezonone b

Structural Information

Molecular Formula
C20H20O9
SMILES
CC1=C2C3=C(C(=C1O)O)C(=O)C(C(=O)C3=C(C(=C2O)OC)O)(C(C)(C)C(=O)C)O
InChI
InChI=1S/C20H20O9/c1-6-8-9-10(13(23)12(6)22)17(26)20(28,19(3,4)7(2)21)18(27)11(9)15(25)16(29-5)14(8)24/h22-25,28H,1-5H3
InChIKey
NKDAVCHIYATDKS-UHFFFAOYSA-N
Compound name
2,4,5,7,9-pentahydroxy-8-methoxy-6-methyl-2-(2-methyl-3-oxobutan-2-yl)phenalene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

404.11072 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.11800 188.3
[M+Na]+ 427.09994 197.8
[M-H]- 403.10344 187.7
[M+NH4]+ 422.14454 200.9
[M+K]+ 443.07388 196.3
[M+H-H2O]+ 387.10798 184.2
[M+HCOO]- 449.10892 196.8
[M+CH3COO]- 463.12457 222.9
[M+Na-2H]- 425.08539 189.9
[M]+ 404.11017 194.1
[M]- 404.11127 194.1
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

No patent data available for this compound.