CID 53478872

Pc(18:4(6z,9z,12z,15z)/p-16:0)

Structural Information

Molecular Formula
C42H77NO7P
SMILES
CCCCCCCCCCCCCC/C=C\OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C42H76NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)48-39-41(40-50-51(45,46)49-38-36-43(3,4)5)47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,34,37,41H,6-7,9,11-13,15,17-19,21,23-24,26,28-33,35-36,38-40H2,1-5H3/p+1/b10-8-,16-14-,22-20-,27-25-,37-34-
InChIKey
CLSCXJAQDUXCBA-DWIAYCKOSA-O
Compound name
2-[[2-[(Z)-hexadec-1-enoxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

738.54376 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.55104 279.0
[M+Na]+ 761.53298 282.6
[M-H]- 737.53648 273.1
[M+NH4]+ 756.57758 285.9
[M+K]+ 777.50692 283.6
[M+H-H2O]+ 721.54102 263.5
[M+HCOO]- 783.54196 289.3
[M+CH3COO]- 797.55761 281.3
[M+Na-2H]- 759.51843 259.1
[M]+ 738.54321 275.9
[M]- 738.54431 275.9
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.