CID 442258

7alpha-hydroxydehydrocostus lactone

Structural Information

Molecular Formula
C15H18O3
SMILES
C=C1CC[C@@]2([C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C)O
InChI
InChI=1S/C15H18O3/c1-8-6-7-15(17)10(3)14(16)18-13(15)12-9(2)4-5-11(8)12/h11-13,17H,1-7H2/t11-,12-,13+,15+/m0/s1
InChIKey
ZTYPRVNFNKGSDK-RMRHIDDWSA-N
Compound name
(3aR,6aR,9aR,9bR)-3a-hydroxy-3,6,9-trimethylidene-5,6a,7,8,9a,9b-hexahydro-4H-azuleno[4,5-b]furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

246.1256 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.13288 155.0
[M+Na]+ 269.11482 161.8
[M-H]- 245.11832 160.7
[M+NH4]+ 264.15942 176.7
[M+K]+ 285.08876 159.2
[M+H-H2O]+ 229.12286 152.7
[M+HCOO]- 291.12380 169.5
[M+CH3COO]- 305.13945 193.7
[M+Na-2H]- 267.10027 154.5
[M]+ 246.12505 148.2
[M]- 246.12615 148.2
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