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

151
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 149.5
[M+Na]+ 245.15121 155.0
[M-H]- 221.15471 149.4
[M+NH4]+ 240.19581 176.7
[M+K]+ 261.12515 152.9
[M+H-H2O]+ 205.15925 142.7
[M+HCOO]- 267.16019 157.0
[M+CH3COO]- 281.17584 160.0
[M+Na-2H]- 243.13666 160.4
[M]+ 222.16144 149.4
[M]- 222.16254 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