CID 53478425

Dg(22:2(13z,16z)/20:5(5z,8z,11z,14z,17z)/0:0)

Structural Information

Molecular Formula
C45H74O5
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C45H74O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,26,28,32,34,43,46H,3-5,7,9-10,15-16,21-25,27,29-31,33,35-42H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,28-26-,34-32-/t43-/m0/s1
InChIKey
WBIRVCRBSRMBFT-QLPWDAOLSA-N
Compound name
[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

694.55365 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.56093 274.0
[M+Na]+ 717.54287 276.8
[M+NH4]+ 712.58747 274.3
[M+K]+ 733.51681 277.6
[M-H]- 693.54637 261.6
[M+Na-2H]- 715.52832 272.8
[M]+ 694.55310 271.5
[M]- 694.55420 271.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.