CID 168007589

Chebi:194351

Structural Information

Molecular Formula
C18H32O4
SMILES
CCCCC/C=C\[C@@H]([C@H]1[C@@H](O1)CCCCCCCC(=O)O)O
InChI
InChI=1S/C18H32O4/c1-2-3-4-6-9-12-15(19)18-16(22-18)13-10-7-5-8-11-14-17(20)21/h9,12,15-16,18-19H,2-8,10-11,13-14H2,1H3,(H,20,21)/b12-9-/t15-,16-,18-/m0/s1
InChIKey
RQBBZCMCNSJACV-MLYFJTHBSA-N
Compound name
8-[(2S,3S)-3-[(Z,1S)-1-hydroxyoct-2-enyl]oxiran-2-yl]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.23007 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.23735 175.0
[M+Na]+ 335.21929 183.2
[M+NH4]+ 330.26389 179.8
[M+K]+ 351.19323 179.9
[M-H]- 311.22279 181.0
[M+Na-2H]- 333.20474 176.8
[M]+ 312.22952 178.5
[M]- 312.23062 178.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.