CID 53479140

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

Structural Information

Molecular Formula
C44H79NO7P
SMILES
CCCCCCCCCCCCCC/C=C\OC(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/C44H78NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)50-41-43(42-52-53(47,48)51-40-38-45(3,4)5)49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,36,39,43H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-35,37-38,40-42H2,1-5H3/p+1/b10-8-,16-14-,22-20-,25-24-,31-29-,39-36-
InChIKey
RPGDUWQZQBHLNS-XRTCNQNWSA-O
Compound name
2-[[2-[(Z)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

764.5594 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.56668 283.5
[M+Na]+ 787.54862 287.3
[M-H]- 763.55212 277.6
[M+NH4]+ 782.59322 290.6
[M+K]+ 803.52256 288.6
[M+H-H2O]+ 747.55666 267.8
[M+HCOO]- 809.55760 293.8
[M+CH3COO]- 823.57325 285.3
[M+Na-2H]- 785.53407 263.2
[M]+ 764.55885 280.3
[M]- 764.55995 280.3
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.