CID 89479

Lactoscatone

Structural Information

Molecular Formula
C14H22O2
SMILES
CC1(CCCC23C1CC(CC2)(C(=O)O3)C)C
InChI
InChI=1S/C14H22O2/c1-12(2)5-4-6-14-8-7-13(3,9-10(12)14)11(15)16-14/h10H,4-9H2,1-3H3
InChIKey
TUVXRDNMAFEUBI-UHFFFAOYSA-N
Compound name
5,5,8-trimethyl-10-oxatricyclo[6.2.2.01,6]dodecan-9-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

149
Patents

222.16199 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.16927 153.2
[M+Na]+ 245.15121 163.4
[M+NH4]+ 240.19581 168.4
[M+K]+ 261.12515 150.7
[M-H]- 221.15471 154.5
[M+Na-2H]- 243.13666 154.9
[M]+ 222.16144 155.6
[M]- 222.16254 155.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe