CID 10166

Eleutherin

Structural Information

Molecular Formula
C16H16O4
SMILES
C[C@H]1CC2=C([C@H](O1)C)C(=O)C3=C(C2=O)C=CC=C3OC
InChI
InChI=1S/C16H16O4/c1-8-7-11-13(9(2)20-8)16(18)14-10(15(11)17)5-4-6-12(14)19-3/h4-6,8-9H,7H2,1-3H3/t8-,9+/m0/s1
InChIKey
IAJIIJBMBCZPSW-DTWKUNHWSA-N
Compound name
(1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

14
Patents

272.10486 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.11214 157.8
[M+Na]+ 295.09408 167.8
[M-H]- 271.09758 164.4
[M+NH4]+ 290.13868 175.7
[M+K]+ 311.06802 165.7
[M+H-H2O]+ 255.10212 151.3
[M+HCOO]- 317.10306 175.4
[M+CH3COO]- 331.11871 202.8
[M+Na-2H]- 293.07953 162.6
[M]+ 272.10431 160.7
[M]- 272.10541 160.7
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