CID 52923342

Pc(20:5(5z,8z,11z,14z,17z)/16:0)

Structural Information

Molecular Formula
C44H79NO8P
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23,25,28,30,42H,6-7,9,11-13,15,17-19,22,24,26-27,29,31-41H2,1-5H3/p+1/b10-8-,16-14-,21-20-,25-23-,30-28-/t42-/m1/s1
InChIKey
SUZYROYNFNQALJ-MHEIZRSESA-O
Compound name
2-[[(2R)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

3
Patents

780.5543 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.561576 285.3
[M+Na]+ 803.543518 289.2
[M-H]- 779.547024 281.7
[M+NH4]+ 798.588123 294.9
[M+K]+ 819.517458 290.9
[M+H-H2O]+ 763.551560 270.5
[M+HCOO]- 825.552501 293.0
[M+CH3COO]- 839.568151 287.2
[M+Na-2H]- 801.528966 265.4
[M]+ 780.55375142 283.1
[M]- 780.55484858 283.1
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.