CID 171121268

Trewioidesine a

Structural Information

Molecular Formula
C18H30O4
SMILES
CCCCCC[C@@H]1[C@H](O1)/C=C/C(=O)CCCCCCC(=O)O
InChI
InChI=1S/C18H30O4/c1-2-3-4-8-11-16-17(22-16)14-13-15(19)10-7-5-6-9-12-18(20)21/h13-14,16-17H,2-12H2,1H3,(H,20,21)/b14-13+/t16-,17-/m1/s1
InChIKey
XXXKROALTSNGOI-UEWLMQCVSA-N
Compound name
(E)-10-[(2R,3R)-3-hexyloxiran-2-yl]-8-oxodec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.21442 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.221696 177.4
[M+Na]+ 333.203638 182.6
[M-H]- 309.207144 179.8
[M+NH4]+ 328.248243 185.8
[M+K]+ 349.177578 178.8
[M+H-H2O]+ 293.211680 170.1
[M+HCOO]- 355.212621 194.8
[M+CH3COO]- 369.228271 208.7
[M+Na-2H]- 331.189086 176.6
[M]+ 310.21387142 185.8
[M]- 310.21496858 185.8
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.