CID 131801944

Dg(20:3n9/0:0/20:4n6)

Structural Information

Molecular Formula
C43H70O5
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23-26,29-32,41,44H,3-10,12,14-16,21-22,27-28,33-40H2,1-2H3/b13-11-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t41-/m0/s1
InChIKey
NBPTZMSSVWVHPD-HBQIWVRBSA-N
Compound name
[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Related CIDs

2D Structure

compound 2d structure
1
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]+ 667.529616 265.4
[M+Na]+ 689.511558 273.0
[M-H]- 665.515064 254.4
[M+NH4]+ 684.556163 269.5
[M+K]+ 705.485498 274.2
[M+H-H2O]+ 649.519600 265.2
[M+HCOO]- 711.520541 270.6
[M+CH3COO]- 725.536191 271.8
[M+Na-2H]- 687.497006 249.7
[M]+ 666.52179142 263.5
[M]- 666.52288858 263.5
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.