CID 500890

2-hydroxyethyl(trimethyl)[?]one

Structural Information

Molecular Formula
C16H24O3
SMILES
CC1=CC2[C@@H]3[C@@]([C@H]1CCO)(CCC[C@@]3(C(=O)O2)C)C
InChI
InChI=1S/C16H24O3/c1-10-9-12-13-15(2,11(10)5-8-17)6-4-7-16(13,3)14(18)19-12/h9,11-13,17H,4-8H2,1-3H3/t11-,12?,13+,15+,16-/m0/s1
InChIKey
RJZIJFJUSCHTFG-YRCBAIMISA-N
Compound name
(4S,8R,9S,12R)-9-(2-hydroxyethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-10-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

264.17255 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.17983 160.8
[M+Na]+ 287.16177 168.4
[M-H]- 263.16527 164.4
[M+NH4]+ 282.20637 184.1
[M+K]+ 303.13571 165.5
[M+H-H2O]+ 247.16981 156.6
[M+HCOO]- 309.17075 174.4
[M+CH3COO]- 323.18640 197.2
[M+Na-2H]- 285.14722 164.7
[M]+ 264.17200 160.8
[M]- 264.17310 160.8
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

No patent data available for this compound.