CID 101046553

1,3-dihydroxypropan-2-yl (5z,11z,14z)-icosa-5,11,14-trienoate

Structural Information

Molecular Formula
C23H40O4
SMILES
CCCCC/C=C\C/C=C\CCCC/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/h6-7,9-10,15-16,22,24-25H,2-5,8,11-14,17-21H2,1H3/b7-6-,10-9-,16-15-
InChIKey
KXAFDKQQSSWDNZ-URZBRJKDSA-N
Compound name
1,3-dihydroxypropan-2-yl (5Z,11Z,14Z)-icosa-5,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.29266 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.29994 203.7
[M+Na]+ 403.28188 203.8
[M-H]- 379.28538 198.2
[M+NH4]+ 398.32648 201.3
[M+K]+ 419.25582 197.9
[M+H-H2O]+ 363.28992 196.4
[M+HCOO]- 425.29086 212.2
[M+CH3COO]- 439.30651 216.3
[M+Na-2H]- 401.26733 198.4
[M]+ 380.29211 208.9
[M]- 380.29321 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

No patent data available for this compound.