CID 14163574

Jacquilenin

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

102
Patents

262.1205 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.12778 158.3
[M+Na]+ 285.10972 166.3
[M+NH4]+ 280.15432 165.2
[M+K]+ 301.08366 166.4
[M-H]- 261.11322 159.6
[M+Na-2H]- 283.09517 157.8
[M]+ 262.11995 159.6
[M]- 262.12105 159.6
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