CID 52924025

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

Structural Information

Molecular Formula
C48H87NO7P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C48H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49(3,4)5)56-48(50)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,33,35,40,43,47H,6-8,10,12-14,16,18-20,22,24-26,28,30-32,34,36-39,41-42,44-46H2,1-5H3/p+1/b11-9-,17-15-,23-21-,29-27-,35-33-,43-40-/t47-/m1/s1
InChIKey
XYEFBZWZKDHDHK-QEMRSRFUSA-O
Compound name
2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(Z)-icos-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

820.622 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.62928 295.9
[M+Na]+ 843.61122 299.0
[M-H]- 819.61472 288.5
[M+NH4]+ 838.65582 303.0
[M+K]+ 859.58516 302.0
[M+H-H2O]+ 803.61926 279.9
[M+HCOO]- 865.62020 304.7
[M+CH3COO]- 879.63585 295.9
[M+Na-2H]- 841.59667 274.1
[M]+ 820.62145 293.0
[M]- 820.62255 293.0
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.