CID 10659317

3beta-chlorodehydrocostuslactone

Structural Information

Molecular Formula
C15H17ClO2
SMILES
C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)Cl)OC(=O)C2=C
InChI
InChI=1S/C15H17ClO2/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14H,1-6H2/t10-,11-,12-,13-,14-/m0/s1
InChIKey
XVGIEOUYQLZGPH-PEDHHIEDSA-N
Compound name
(3aS,6aR,8S,9aR,9bS)-8-chloro-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.0917 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.09898 161.3
[M+Na]+ 287.08092 170.1
[M-H]- 263.08442 168.1
[M+NH4]+ 282.12552 182.5
[M+K]+ 303.05486 166.5
[M+H-H2O]+ 247.08896 158.8
[M+HCOO]- 309.08990 173.0
[M+CH3COO]- 323.10555 173.1
[M+Na-2H]- 285.06637 158.7
[M]+ 264.09115 156.8
[M]- 264.09225 156.8
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.