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
4
Annotation Hits

0
References

183
Patents

222.16199 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.169266 149.5
[M+Na]+ 245.151208 155.0
[M-H]- 221.154714 149.4
[M+NH4]+ 240.195813 176.7
[M+K]+ 261.125148 152.9
[M+H-H2O]+ 205.159250 142.7
[M+HCOO]- 267.160191 157.0
[M+CH3COO]- 281.175841 160.0
[M+Na-2H]- 243.136656 160.4
[M]+ 222.16144142 149.4
[M]- 222.16253858 149.4
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