CID 168007655

Chebi:194409

Structural Information

Molecular Formula
C20H36O4
SMILES
CCCCCC1C(O1)CC(/C=C/CCCCCCCCC(=O)O)O
InChI
InChI=1S/C20H36O4/c1-2-3-10-14-18-19(24-18)16-17(21)13-11-8-6-4-5-7-9-12-15-20(22)23/h11,13,17-19,21H,2-10,12,14-16H2,1H3,(H,22,23)/b13-11+
InChIKey
MSRAYPQYDZBUKQ-ACCUITESSA-N
Compound name
(E)-12-hydroxy-13-(3-pentyloxiran-2-yl)tridec-10-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.26135 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.268626 185.7
[M+Na]+ 363.250568 189.4
[M-H]- 339.254074 186.4
[M+NH4]+ 358.295173 192.3
[M+K]+ 379.224508 184.8
[M+H-H2O]+ 323.258610 178.2
[M+HCOO]- 385.259551 200.8
[M+CH3COO]- 399.275201 212.7
[M+Na-2H]- 361.236016 183.6
[M]+ 340.26080142 193.7
[M]- 340.26189858 193.7
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.