CID 442196

8-deoxylactucin

Structural Information

Molecular Formula
C15H16O4
SMILES
CC1=C2[C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)CO
InChI
InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10-,13-,14-/m0/s1
InChIKey
NIYXMGSLECQTQT-BPNCWPANSA-N
Compound name
(3aS,9aS,9bS)-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

32
Patents

260.10486 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.112136 156.3
[M+Na]+ 283.094078 164.5
[M-H]- 259.097584 163.0
[M+NH4]+ 278.138683 176.2
[M+K]+ 299.068018 163.9
[M+H-H2O]+ 243.102120 154.0
[M+HCOO]- 305.103061 173.8
[M+CH3COO]- 319.118711 197.3
[M+Na-2H]- 281.079526 156.1
[M]+ 260.10431142 154.6
[M]- 260.10540858 154.6
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.