CID 14163574

11beta,13-dihydro-8-deoxylactucin

Structural Information

Molecular Formula
C15H18O4
SMILES
C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO)C
InChI
InChI=1S/C15H18O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,8,10,13-14,16H,3-4,6H2,1-2H3/t8-,10-,13-,14-/m0/s1
InChIKey
SNIFBMIPCYBVSS-LMVZTGKYSA-N
Compound name
(3S,3aS,9aS,9bS)-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

64
Patents

262.1205 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.127776 157.2
[M+Na]+ 285.109718 165.1
[M-H]- 261.113224 163.9
[M+NH4]+ 280.154323 177.1
[M+K]+ 301.083658 165.1
[M+H-H2O]+ 245.117760 154.8
[M+HCOO]- 307.118701 174.5
[M+CH3COO]- 321.134351 198.0
[M+Na-2H]- 283.095166 157.0
[M]+ 262.11995142 156.2
[M]- 262.12104858 156.2
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