CID 52923066

Pc(20:0/17:2(9z,12z))

Structural Information

Molecular Formula
C45H87NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C45H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-25-21-19-17-15-13-11-9-7-2/h13,15,19,21,43H,6-12,14,16-18,20,22-42H2,1-5H3/p+1/b15-13-,21-19-/t43-/m1/s1
InChIKey
SGNITPYJZRYLRM-NDXXJAAYSA-O
Compound name
2-[[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

800.61694 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.62422 294.5
[M+Na]+ 823.60616 296.3
[M-H]- 799.60966 288.0
[M+NH4]+ 818.65076 303.1
[M+K]+ 839.58010 299.9
[M+H-H2O]+ 783.61420 279.4
[M+HCOO]- 845.61514 299.4
[M+CH3COO]- 859.63079 294.0
[M+Na-2H]- 821.59161 272.7
[M]+ 800.61639 293.0
[M]- 800.61749 293.0
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.