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

1
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

patents stripe