CID 52923783

Pc(o-18:0/18:1(9z))

Structural Information

Molecular Formula
C44H89NO7P
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C44H88NO7P/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/h21,23,43H,6-20,22,24-42H2,1-5H3/p+1/b23-21-/t43-/m1/s1
InChIKey
JDBBQTCNJFZWPL-KXTYCBLYSA-O
Compound name
2-[hydroxy-[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

774.6377 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.64498 294.2
[M+Na]+ 797.62692 295.0
[M-H]- 773.63042 284.2
[M+NH4]+ 792.67152 299.7
[M+K]+ 813.60086 298.6
[M+H-H2O]+ 757.63496 278.2
[M+HCOO]- 819.63590 300.3
[M+CH3COO]- 833.65155 292.4
[M+Na-2H]- 795.61237 271.3
[M]+ 774.63715 292.0
[M]- 774.63825 292.0
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.