CID 131802000

Dg(18:3n6/0:0/22:4n6)

Structural Information

Molecular Formula
C43H70O5
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-40-41(44)39-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26-29,41,44H,3-10,15-16,20,24-25,30-40H2,1-2H3/b13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-/t41-/m1/s1
InChIKey
KEZUNYSAKKEQCU-DHOKBDEJSA-N
Compound name
[(2S)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

666.52234 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.52962 267.2
[M+Na]+ 689.51156 270.2
[M+NH4]+ 684.55616 267.5
[M+K]+ 705.48550 270.6
[M-H]- 665.51506 255.5
[M+Na-2H]- 687.49701 266.7
[M]+ 666.52179 264.8
[M]- 666.52289 264.8
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.