CID 135338051

Chembl4846875

Structural Information

Molecular Formula
C16H28O3
SMILES
C[C@@H]1CCCCCCCCCC[C@@H](/C=C/C(=O)O1)O
InChI
InChI=1S/C16H28O3/c1-14-10-8-6-4-2-3-5-7-9-11-15(17)12-13-16(18)19-14/h12-15,17H,2-11H2,1H3/b13-12+/t14-,15+/m1/s1
InChIKey
JVNFUDLQCWWEEB-WCVFXIOZSA-N
Compound name
(3E,5S,16R)-5-hydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

268.20386 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.21114 163.7
[M+Na]+ 291.19308 165.8
[M-H]- 267.19658 164.3
[M+NH4]+ 286.23768 174.9
[M+K]+ 307.16702 165.3
[M+H-H2O]+ 251.20112 161.1
[M+HCOO]- 313.20206 177.0
[M+CH3COO]- 327.21771 186.2
[M+Na-2H]- 289.17853 163.4
[M]+ 268.20331 153.2
[M]- 268.20441 153.2
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