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

5
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

patents stripe