CID 20833832

97488-56-7

Structural Information

Molecular Formula
C23H42O5
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)(CO)CO
InChI
InChI=1S/C23H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)28-21-23(18-24,19-25)20-26/h6-7,9-10,24-26H,2-5,8,11-21H2,1H3/b7-6-,10-9-
InChIKey
QWSLXWOHIYWPGZ-HZJYTTRNSA-N
Compound name
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

398.30322 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.310496 207.0
[M+Na]+ 421.292438 206.8
[M-H]- 397.295944 200.2
[M+NH4]+ 416.337043 198.7
[M+K]+ 437.266378 201.3
[M+H-H2O]+ 381.300480 200.2
[M+HCOO]- 443.301421 212.3
[M+CH3COO]- 457.317071 216.9
[M+Na-2H]- 419.277886 203.6
[M]+ 398.30267142 212.7
[M]- 398.30376858 212.7
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