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]+ 341.26863 185.7
[M+Na]+ 363.25057 189.4
[M-H]- 339.25407 186.4
[M+NH4]+ 358.29517 192.3
[M+K]+ 379.22451 184.8
[M+H-H2O]+ 323.25861 178.2
[M+HCOO]- 385.25955 200.8
[M+CH3COO]- 399.27520 212.7
[M+Na-2H]- 361.23602 183.6
[M]+ 340.26080 193.7
[M]- 340.26190 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.