CID 53480988

8(z),11(z),14(z)-monoeicosatrienoin

Structural Information

Molecular Formula
C23H36O4
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO)O
InChI
InChI=1S/C23H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h3-4,6-7,9-10,12-13,15-16,22,24-25H,2,5,8,11,14,17-21H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-/t22-/m0/s1
InChIKey
DFRRSBYSSXKROX-GABUGCEHSA-N
Compound name
[(2S)-2,3-dihydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

376.26135 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.268626 200.7
[M+Na]+ 399.250568 201.6
[M-H]- 375.254074 195.4
[M+NH4]+ 394.295173 197.8
[M+K]+ 415.224508 194.5
[M+H-H2O]+ 359.258610 193.7
[M+HCOO]- 421.259551 209.6
[M+CH3COO]- 435.275201 213.5
[M+Na-2H]- 397.236016 195.6
[M]+ 376.26080142 204.4
[M]- 376.26189858 204.4
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.