CID 157010108

11b,13-dihydrolactucin

Structural Information

Molecular Formula
C16H20O5
SMILES
C[C@@H]1[C@@H]2[C@@H](CC(=C3C(=O)C=C([C@@]3([C@H]2OC1=O)C)CO)C)O
InChI
InChI=1S/C16H20O5/c1-7-4-10(18)12-8(2)15(20)21-14(12)16(3)9(6-17)5-11(19)13(7)16/h5,8,10,12,14,17-18H,4,6H2,1-3H3/t8-,10-,12-,14+,16+/m1/s1
InChIKey
AVVAXORRBBPMQM-YRRGMINMSA-N
Compound name
(3R,3aR,4R,9aS,9bS)-4-hydroxy-9-(hydroxymethyl)-3,6,9a-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.13107 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.13835 163.0
[M+Na]+ 315.12029 170.2
[M+NH4]+ 310.16489 170.1
[M+K]+ 331.09423 169.7
[M-H]- 291.12379 163.4
[M+Na-2H]- 313.10574 162.7
[M]+ 292.13052 164.0
[M]- 292.13162 164.0
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.