CID 131801989

Dg(18:2n6/0:0/22:5n6)

Structural Information

Molecular Formula
C44H72O5
SMILES
CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C44H72O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(47)49-41-42(45)40-48-43(46)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19-20,22-24,27,29,33,35,42,45H,3-10,12,15,18,21,25-26,28,30-32,34,36-41H2,1-2H3/b13-11-,16-14-,19-17-,23-22-,24-20-,29-27-,35-33-/t42-/m1/s1
InChIKey
ZSFBNUHCUWXXAN-DDFKFMHZSA-N
Compound name
[(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

680.53796 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.54524 268.7
[M+Na]+ 703.52718 276.1
[M-H]- 679.53068 257.2
[M+NH4]+ 698.57178 272.7
[M+K]+ 719.50112 277.6
[M+H-H2O]+ 663.53522 268.3
[M+HCOO]- 725.53616 273.4
[M+CH3COO]- 739.55181 274.6
[M+Na-2H]- 701.51263 252.5
[M]+ 680.53741 266.7
[M]- 680.53851 266.7
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.