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

6
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

literature stripe

Patent stripe

patents stripe