CID 53480966

Mg(0:0/20:3(5z,8z,11z)/0:0)

Structural Information

Molecular Formula
C23H40O4
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO
InChI
InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h9-10,12-13,15-16,22,24-25H,2-8,11,14,17-21H2,1H3/b10-9-,13-12-,16-15-
InChIKey
CRSKSGIHJXUIHD-YOILPLPUSA-N
Compound name
1,3-dihydroxypropan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

380.29266 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.299936 203.7
[M+Na]+ 403.281878 203.8
[M-H]- 379.285384 198.2
[M+NH4]+ 398.326483 201.3
[M+K]+ 419.255818 197.9
[M+H-H2O]+ 363.289920 196.4
[M+HCOO]- 425.290861 212.2
[M+CH3COO]- 439.306511 216.3
[M+Na-2H]- 401.267326 198.4
[M]+ 380.29211142 208.9
[M]- 380.29320858 208.9
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