CID 15983961

Artemisinic aldehyde

Structural Information

Molecular Formula
C15H22O
SMILES
C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)C(=C)C=O
InChI
InChI=1S/C15H22O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8-9,11,13-15H,3-7H2,1-2H3/t11-,13+,14+,15+/m1/s1
InChIKey
SVAPNGMAOHQQFJ-UNQGMJICSA-N
Compound name
2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

99
Patents

218.16707 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.17435 151.1
[M+Na]+ 241.15629 156.3
[M-H]- 217.15979 154.6
[M+NH4]+ 236.20089 170.9
[M+K]+ 257.13023 152.8
[M+H-H2O]+ 201.16433 145.4
[M+HCOO]- 263.16527 167.3
[M+CH3COO]- 277.18092 192.9
[M+Na-2H]- 239.14174 152.1
[M]+ 218.16652 146.6
[M]- 218.16762 146.6
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