CID 6475829

Dihydro costunolide

Structural Information

Molecular Formula
C15H22O2
SMILES
C[C@H]1[C@@H]2CCC(=CCC/C(=C/[C@H]2OC1=O)/C)C
InChI
InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,12-14H,4,6-8H2,1-3H3/b10-5?,11-9+/t12-,13-,14+/m0/s1
InChIKey
OVDMFKGCVWVONO-YZBSBUPCSA-N
Compound name
(3S,3aS,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

71
Patents

234.16199 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 150.6
[M+Na]+ 257.15121 158.2
[M-H]- 233.15471 153.3
[M+NH4]+ 252.19581 168.2
[M+K]+ 273.12515 157.2
[M+H-H2O]+ 217.15925 149.0
[M+HCOO]- 279.16019 168.9
[M+CH3COO]- 293.17584 189.6
[M+Na-2H]- 255.13666 151.6
[M]+ 234.16144 147.8
[M]- 234.16254 147.8
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