CID 9543871

Dg(17:2/22:6/0:0)[iso2]

Structural Information

Molecular Formula
C42H66O5
SMILES
CCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C42H66O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21-22,25,27,31,33,40,43H,3-4,6,8-9,14-15,20,23-24,26,28-30,32,34-39H2,1-2H3/b7-5-,12-10-,13-11-,18-16-,19-17-,22-21-,27-25-,33-31-/t40-/m0/s1
InChIKey
YWLRVPZQCSEAJJ-XKQLBESBSA-N
Compound name
[(2S)-1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hydroxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.491 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.49828 260.5
[M+Na]+ 673.48022 268.9
[M-H]- 649.48372 250.7
[M+NH4]+ 668.52482 265.0
[M+K]+ 689.45416 269.2
[M+H-H2O]+ 633.48826 260.4
[M+HCOO]- 695.48920 266.9
[M+CH3COO]- 709.50485 267.9
[M+Na-2H]- 671.46567 245.7
[M]+ 650.49045 258.4
[M]- 650.49155 258.4
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.