CID 119326

Solanapyrone a

Structural Information

Molecular Formula
C18H22O4
SMILES
C[C@H]1C=C[C@H]2CCCC[C@H]2[C@@H]1C3=CC(=C(C(=O)O3)C=O)OC
InChI
InChI=1S/C18H22O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-13,17H,3-6H2,1-2H3/t11-,12+,13+,17+/m0/s1
InChIKey
AWQLNKJBXASXDU-SFDCBXKLSA-N
Compound name
6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-methoxy-2-oxopyran-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

4
Patents

302.1518 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.15908 168.6
[M+Na]+ 325.14102 175.7
[M-H]- 301.14452 176.5
[M+NH4]+ 320.18562 183.6
[M+K]+ 341.11496 173.3
[M+H-H2O]+ 285.14906 160.7
[M+HCOO]- 347.15000 185.7
[M+CH3COO]- 361.16565 206.0
[M+Na-2H]- 323.12647 171.1
[M]+ 302.15125 168.9
[M]- 302.15235 168.9
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