CID 5869600

Oxacycloheptadec-7-en-2-one

Structural Information

Molecular Formula
C16H28O2
SMILES
C1CCCC/C=C/CCCCC(=O)OCCCC1
InChI
InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h4,6H,1-3,5,7-15H2/b6-4+
InChIKey
HMWPDRYGIBLSHB-GQCTYLIASA-N
Compound name
(7E)-1-oxacycloheptadec-7-en-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2
References

266
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

No literature data available for this compound.

Patent stripe

patents stripe