CID 53478317

Dg(20:4(8z,11z,14z,17z)/18:3(6z,9z,12z)/0:0)

Structural Information

Molecular Formula
C41H66O5
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C41H66O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26,28,39,42H,3-4,6,8-10,15-16,20,24-25,27,29-38H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,21-18-,23-22-,28-26-/t39-/m0/s1
InChIKey
SMAFFHMVYFWNBR-ZPZOCQMSSA-N
Compound name
[(2S)-3-hydroxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

638.491 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.49828 259.0
[M+Na]+ 661.48022 266.9
[M-H]- 637.48372 248.7
[M+NH4]+ 656.52482 263.1
[M+K]+ 677.45416 267.2
[M+H-H2O]+ 621.48826 258.9
[M+HCOO]- 683.48920 264.9
[M+CH3COO]- 697.50485 266.3
[M+Na-2H]- 659.46567 244.0
[M]+ 638.49045 257.0
[M]- 638.49155 257.0
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.