CID 6435506

Cepacin a

Structural Information

Molecular Formula
C16H14O4
SMILES
C#CC#CC=C=CCC(=O)C(/C=C/C1CCC(=O)O1)O
InChI
InChI=1S/C16H14O4/c1-2-3-4-5-6-7-8-14(17)15(18)11-9-13-10-12-16(19)20-13/h1,5,7,9,11,13,15,18H,8,10,12H2/b11-9+
InChIKey
JEIZSZALEPNPQG-PKNBQFBNSA-N
Compound name
5-[(1E)-3-hydroxy-4-oxododeca-1,6,7-trien-9,11-diynyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

270.0892 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.09648 171.6
[M+Na]+ 293.07842 180.4
[M-H]- 269.08192 172.6
[M+NH4]+ 288.12302 181.9
[M+K]+ 309.05236 174.2
[M+H-H2O]+ 253.08646 157.1
[M+HCOO]- 315.08740 177.6
[M+CH3COO]- 329.10305 214.8
[M+Na-2H]- 291.06387 168.2
[M]+ 270.08865 162.3
[M]- 270.08975 162.3
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

No patent data available for this compound.