CID 178999

Lettucenin a

Structural Information

Molecular Formula
C15H12O3
SMILES
CC1=C2CCC(=C)C2=C3C(=C(C(=O)O3)C=O)C=C1
InChI
InChI=1S/C15H12O3/c1-8-3-6-11-12(7-16)15(17)18-14(11)13-9(2)4-5-10(8)13/h3,6-7H,2,4-5H2,1H3
InChIKey
PATCUDSVUMFCMB-UHFFFAOYSA-N
Compound name
6-methyl-9-methylidene-2-oxo-7,8-dihydroazuleno[4,5-b]furan-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

240.07864 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.08592 150.1
[M+Na]+ 263.06786 161.2
[M-H]- 239.07136 159.1
[M+NH4]+ 258.11246 171.7
[M+K]+ 279.04180 160.5
[M+H-H2O]+ 223.07590 147.7
[M+HCOO]- 285.07684 173.2
[M+CH3COO]- 299.09249 164.7
[M+Na-2H]- 261.05331 153.3
[M]+ 240.07809 152.6
[M]- 240.07919 152.6
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