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

11
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

patents stripe