CID 52923718

Pc(22:6(4z,7z,10z,13z,16z,19z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C50H79NO8P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CC/C=C\C/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/C50H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25,27,29-32,35-38,48H,6-7,12-13,18-19,24,26,28,33-34,39-47H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,27-25-,31-29-,32-30-,37-35-,38-36-/t48-/m1/s1
InChIKey
IVBAZNXWBCRCPX-PGKHHPEYSA-O
Compound name
2-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

852.5543 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.561576 294.1
[M+Na]+ 875.543518 300.5
[M-H]- 851.547024 293.1
[M+NH4]+ 870.588123 305.5
[M+K]+ 891.517458 301.8
[M+H-H2O]+ 835.551560 279.0
[M+HCOO]- 897.552501 304.3
[M+CH3COO]- 911.568151 294.7
[M+Na-2H]- 873.528966 274.8
[M]+ 852.55375142 291.2
[M]- 852.55484858 291.2
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.