CID 52923945

Pc(p-18:0/18:2(9z,12z))

Structural Information

Molecular Formula
C44H85NO7P
SMILES
CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,36,39,43H,6-14,16,18-20,22,24-35,37-38,40-42H2,1-5H3/p+1/b17-15-,23-21-,39-36-/t43-/m1/s1
InChIKey
PWPOLLAYFXIWOQ-PXSMKGAESA-O
Compound name
2-[hydroxy-[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

770.6064 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.61368 289.6
[M+Na]+ 793.59562 291.6
[M-H]- 769.59912 281.3
[M+NH4]+ 788.64022 295.8
[M+K]+ 809.56956 294.3
[M+H-H2O]+ 753.60366 273.8
[M+HCOO]- 815.60460 297.4
[M+CH3COO]- 829.62025 289.6
[M+Na-2H]- 791.58107 267.8
[M]+ 770.60585 287.0
[M]- 770.60695 287.0
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.