CID 378693

Madagascine

Structural Information

Molecular Formula
C20H18O5
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OCC=C(C)C
InChI
InChI=1S/C20H18O5/c1-10(2)4-5-25-12-8-14-18(16(22)9-12)20(24)17-13(19(14)23)6-11(3)7-15(17)21/h4,6-9,21-22H,5H2,1-3H3
InChIKey
AIEGEPAELPMAPY-UHFFFAOYSA-N
Compound name
1,8-dihydroxy-3-methyl-6-(3-methylbut-2-enoxy)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

338.11542 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.12270 176.0
[M+Na]+ 361.10464 185.6
[M-H]- 337.10814 179.5
[M+NH4]+ 356.14924 191.1
[M+K]+ 377.07858 180.7
[M+H-H2O]+ 321.11268 169.4
[M+HCOO]- 383.11362 192.1
[M+CH3COO]- 397.12927 212.4
[M+Na-2H]- 359.09009 177.1
[M]+ 338.11487 179.3
[M]- 338.11597 179.3
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.