CID 52923340

Pc(20:5(5z,8z,11z,14z,17z)/15:1(9z))

Structural Information

Molecular Formula
C43H75NO8P
SMILES
CCCCC/C=C\CCCCCCCC(=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/C43H74NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-28-25-19-17-15-13-11-9-7-2/h8,10,14-17,20-21,23-24,27,29,41H,6-7,9,11-13,18-19,22,25-26,28,30-40H2,1-5H3/p+1/b10-8-,16-14-,17-15-,21-20-,24-23-,29-27-/t41-/m1/s1
InChIKey
MDUPXGLQFXOXAC-AVXHREABSA-O
Compound name
2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

764.523 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.53028 280.4
[M+Na]+ 787.51222 285.0
[M-H]- 763.51572 277.9
[M+NH4]+ 782.55682 290.3
[M+K]+ 803.48616 285.8
[M+H-H2O]+ 747.52026 265.7
[M+HCOO]- 809.52120 289.3
[M+CH3COO]- 823.53685 283.1
[M+Na-2H]- 785.49767 261.3
[M]+ 764.52245 277.8
[M]- 764.52355 277.8
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.