CID 500891

2-[trimethyl(oxo)[?]yl]acetaldehyde

Structural Information

Molecular Formula
C16H22O3
SMILES
CC1=CC2[C@@H]3[C@@]([C@H]1CC=O)(CCC[C@@]3(C(=O)O2)C)C
InChI
InChI=1S/C16H22O3/c1-10-9-12-13-15(2,11(10)5-8-17)6-4-7-16(13,3)14(18)19-12/h8-9,11-13H,4-7H2,1-3H3/t11-,12?,13+,15+,16-/m0/s1
InChIKey
LEGMTAPCUVSWFD-YRCBAIMISA-N
Compound name
2-[(4S,8R,9S,12R)-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-10-en-9-yl]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

262.1569 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.16418 158.4
[M+Na]+ 285.14612 166.6
[M-H]- 261.14962 163.3
[M+NH4]+ 280.19072 182.4
[M+K]+ 301.12006 164.0
[M+H-H2O]+ 245.15416 153.9
[M+HCOO]- 307.15510 173.7
[M+CH3COO]- 321.17075 198.8
[M+Na-2H]- 283.13157 162.7
[M]+ 262.15635 159.4
[M]- 262.15745 159.4
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

No patent data available for this compound.