CID 135024042

Psiabeta

Structural Information

Molecular Formula
C18H32O3
SMILES
CCCCCCCC/C=C\[C@@H](CC[C@@H]1CCCC(=O)O1)O
InChI
InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-11-16(19)14-15-17-12-10-13-18(20)21-17/h9,11,16-17,19H,2-8,10,12-15H2,1H3/b11-9-/t16-,17-/m0/s1
InChIKey
NKPIBBODUUDLIE-FAGFETBGSA-N
Compound name
(6S)-6-[(Z,3R)-3-hydroxytridec-4-enyl]oxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.23514 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.24242 178.2
[M+Na]+ 319.22436 179.6
[M-H]- 295.22786 178.6
[M+NH4]+ 314.26896 191.3
[M+K]+ 335.19830 176.9
[M+H-H2O]+ 279.23240 171.2
[M+HCOO]- 341.23334 193.0
[M+CH3COO]- 355.24899 202.7
[M+Na-2H]- 317.20981 177.2
[M]+ 296.23459 178.4
[M]- 296.23569 178.4
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.