CID 52922413

Pc(16:0/17:2(9z,12z))

Structural Information

Molecular Formula
C41H79NO8P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C41H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h12,14,18,20,39H,6-11,13,15-17,19,21-38H2,1-5H3/p+1/b14-12-,20-18-/t39-/m1/s1
InChIKey
ZZNMZLGABPPOKH-KNERPIHHSA-O
Compound name
2-[[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.5543 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.56158 281.7
[M+Na]+ 767.54352 284.3
[M-H]- 743.54702 276.7
[M+NH4]+ 762.58812 290.4
[M+K]+ 783.51746 286.2
[M+H-H2O]+ 727.55156 267.0
[M+HCOO]- 789.55250 288.1
[M+CH3COO]- 803.56815 283.5
[M+Na-2H]- 765.52897 261.5
[M]+ 744.55375 279.8
[M]- 744.55485 279.8
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.