CID 9543961

Dg(22:3/22:5/0:0)[iso2]

Structural Information

Molecular Formula
C47H76O5
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C47H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,30,32,45,48H,3-5,7,9-10,15-16,21-22,27-29,31,33-44H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,32-30-/t45-/m0/s1
InChIKey
ADAYNMPDDSBBML-NVNFPEBVSA-N
Compound name
[(2S)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.5693 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.57658 276.4
[M+Na]+ 743.55852 283.9
[M-H]- 719.56202 264.7
[M+NH4]+ 738.60312 280.7
[M+K]+ 759.53246 286.2
[M+H-H2O]+ 703.56656 275.8
[M+HCOO]- 765.56750 280.9
[M+CH3COO]- 779.58315 281.6
[M+Na-2H]- 741.54397 259.6
[M]+ 720.56875 274.3
[M]- 720.56985 274.3
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.