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

154
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

literature stripe

Patent stripe

patents stripe