CID 5365703

Ambrettolid

Structural Information

Molecular Formula
C16H28O2
SMILES
C1CCCCOC(=O)CCCCC/C=C\CCC1
InChI
InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h2,4H,1,3,5-15H2/b4-2-
InChIKey
NVIPUOMWGQAOIT-RQOWECAXSA-N
Compound name
(8Z)-1-oxacycloheptadec-8-en-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

8
References

4782
Patents

252.20892 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.21620 160.1
[M+Na]+ 275.19814 169.4
[M+NH4]+ 270.24274 167.5
[M+K]+ 291.17208 162.5
[M-H]- 251.20164 165.2
[M+Na-2H]- 273.18359 165.7
[M]+ 252.20837 162.4
[M]- 252.20947 162.4
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