CID 53478485

Dg(22:5(4z,7z,10z,13z,16z)/24:1(15z)/0:0)

Structural Information

Molecular Formula
C49H84O5
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C49H84O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(52)54-47(45-50)46-53-48(51)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,25,27,31,33,37,39,47,50H,3-11,13,15-16,21-24,26,28-30,32,34-36,38,40-46H2,1-2H3/b14-12-,19-17-,20-18-,27-25-,33-31-,39-37-/t47-/m0/s1
InChIKey
FMDLZWZDFBHHDO-XZLMQPKDSA-N
Compound name
[(2S)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-hydroxypropan-2-yl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

752.6319 Da
Monoisotopic Mass

17.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.63918 286.2
[M+Na]+ 775.62112 292.2
[M-H]- 751.62462 272.1
[M+NH4]+ 770.66572 289.8
[M+K]+ 791.59506 296.3
[M+H-H2O]+ 735.62916 285.3
[M+HCOO]- 797.63010 288.2
[M+CH3COO]- 811.64575 289.2
[M+Na-2H]- 773.60657 267.6
[M]+ 752.63135 284.6
[M]- 752.63245 284.6
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.