CID 131801995

Dg(18:2n6/0:0/22:6n3)

Structural Information

Molecular Formula
C44H70O5
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\C/C=C\CC)O
InChI
InChI=1S/C44H70O5/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/h5,7,11,13-14,16-17,19-20,22-24,27,29,33,35,42,45H,3-4,6,8-10,12,15,18,21,25-26,28,30-32,34,36-41H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,23-22-,24-20-,29-27-,35-33-/t42-/m1/s1
InChIKey
BKELRIIWRHOQFB-MJQQQCHASA-N
Compound name
[(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

678.52234 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.52962 266.9
[M+Na]+ 701.51156 275.0
[M-H]- 677.51506 256.3
[M+NH4]+ 696.55616 271.4
[M+K]+ 717.48550 276.1
[M+H-H2O]+ 661.51960 266.6
[M+HCOO]- 723.52054 272.6
[M+CH3COO]- 737.53619 273.4
[M+Na-2H]- 699.49701 251.3
[M]+ 678.52179 264.8
[M]- 678.52289 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.