CID 131822111

Pa(22:5(4z,7z,10z,13z,16z)/18:0)

Structural Information

Molecular Formula
C43H75O8P
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O
InChI
InChI=1S/C43H75O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,31,33,41H,3-10,12,14-16,18,20,23-24,26,28-30,32,34-40H2,1-2H3,(H2,46,47,48)/b13-11-,19-17-,22-21-,27-25-,33-31-/t41-/m1/s1
InChIKey
VYNDFZMKWVBYCT-NFZWVJJXSA-N
Compound name
[(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] (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

750.51996 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.52724 277.6
[M+Na]+ 773.50918 280.4
[M-H]- 749.51268 268.4
[M+NH4]+ 768.55378 283.0
[M+K]+ 789.48312 282.8
[M+H-H2O]+ 733.51722 267.8
[M+HCOO]- 795.51816 280.8
[M+CH3COO]- 809.53381 283.2
[M+Na-2H]- 771.49463 256.9
[M]+ 750.51941 275.5
[M]- 750.52051 275.5
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.