CID 5355293

Cis-isoambrettolide

Structural Information

Molecular Formula
C16H28O2
SMILES
C1CCC/C=C\CCCCCCOC(=O)CCC1
InChI
InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1,3H,2,4-15H2/b3-1-
InChIKey
QILMAYXCYBTEDM-IWQZZHSRSA-N
Compound name
(10Z)-1-oxacycloheptadec-10-en-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

3
References

3644
Patents

252.20892 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.216196 159.8
[M+Na]+ 275.198138 160.1
[M-H]- 251.201644 161.1
[M+NH4]+ 270.242743 171.5
[M+K]+ 291.172078 160.2
[M+H-H2O]+ 235.206180 156.6
[M+HCOO]- 297.207121 173.9
[M+CH3COO]- 311.222771 183.5
[M+Na-2H]- 273.183586 160.9
[M]+ 252.20837142 147.6
[M]- 252.20946858 147.6
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

patents stripe