CID 14754245

Psiaalpha

Structural Information

Molecular Formula
C18H30O3
SMILES
CCCCC/C=C\C/C=C\[C@@H](CC[C@@H]1CCCC(=O)O1)O
InChI
InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-11-16(19)14-15-17-12-10-13-18(20)21-17/h6-7,9,11,16-17,19H,2-5,8,10,12-15H2,1H3/b7-6-,11-9-/t16-,17-/m0/s1
InChIKey
VLPHJTSSBQZBFD-JFKQHRMJSA-N
Compound name
(6S)-6-[(3R,4Z,7Z)-3-hydroxytrideca-4,7-dienyl]oxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.21948 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.22676 176.9
[M+Na]+ 317.20870 178.6
[M-H]- 293.21220 177.4
[M+NH4]+ 312.25330 190.1
[M+K]+ 333.18264 175.3
[M+H-H2O]+ 277.21674 170.0
[M+HCOO]- 339.21768 191.9
[M+CH3COO]- 353.23333 201.2
[M+Na-2H]- 315.19415 175.9
[M]+ 294.21893 176.3
[M]- 294.22003 176.3
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.