CID 6912076

Dtxsid90883223

Structural Information

Molecular Formula
C23H44O6
SMILES
CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OCC(CO)(CO)CO)O
InChI
InChI=1S/C23H44O6/c1-2-3-4-11-14-21(27)15-12-9-7-5-6-8-10-13-16-22(28)29-20-23(17-24,18-25)19-26/h9,12,21,24-27H,2-8,10-11,13-20H2,1H3/b12-9-/t21-/m1/s1
InChIKey
LWVWRVPXEAYXDT-ZDKIGPTLSA-N
Compound name
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

182
Patents

416.31378 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.32106 210.8
[M+Na]+ 439.30300 208.3
[M-H]- 415.30650 197.0
[M+NH4]+ 434.34760 201.9
[M+K]+ 455.27694 205.0
[M+H-H2O]+ 399.31104 204.0
[M+HCOO]- 461.31198 211.0
[M+CH3COO]- 475.32763 218.8
[M+Na-2H]- 437.28845 205.9
[M]+ 416.31323 203.7
[M]- 416.31433 203.7
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.