CID 73174

Dehydrocostus lactone

Structural Information

Molecular Formula
C15H18O2
SMILES
C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C
InChI
InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1
InChIKey
NETSQGRTUNRXEO-XUXIUFHCSA-N
Compound name
(3aS,6aR,9aR,9bS)-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
4
Annotation Hits

139
References

658
Patents

230.13068 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.13796 152.0
[M+Na]+ 253.11990 158.4
[M-H]- 229.12340 158.8
[M+NH4]+ 248.16450 173.2
[M+K]+ 269.09384 156.4
[M+H-H2O]+ 213.12794 149.4
[M+HCOO]- 275.12888 167.9
[M+CH3COO]- 289.14453 194.4
[M+Na-2H]- 251.10535 150.6
[M]+ 230.13013 145.4
[M]- 230.13123 145.4
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