CID 161721

Pinusolide

Structural Information

Molecular Formula
C21H30O4
SMILES
C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=CCOC3=O)(C)C(=O)OC
InChI
InChI=1S/C21H30O4/c1-14-6-9-17-20(2,11-5-12-21(17,3)19(23)24-4)16(14)8-7-15-10-13-25-18(15)22/h10,16-17H,1,5-9,11-13H2,2-4H3/t16-,17+,20+,21-/m0/s1
InChIKey
WTKBZJAWPZXKJU-NLEAXPPASA-N
Compound name
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

34
Patents

346.21442 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.22170 184.2
[M+Na]+ 369.20364 192.9
[M+NH4]+ 364.24824 193.9
[M+K]+ 385.17758 185.1
[M-H]- 345.20714 187.5
[M+Na-2H]- 367.18909 187.7
[M]+ 346.21387 186.4
[M]- 346.21497 186.4
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