CID 52922203

Pc(13:0/22:2(13z,16z))

Structural Information

Molecular Formula
C43H83NO8P
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-17-15-13-11-9-7-2/h14,16,19-20,41H,6-13,15,17-18,21-40H2,1-5H3/p+1/b16-14-,20-19-/t41-/m1/s1
InChIKey
DYODNQFHUKULKS-AEMPDOMJSA-O
Compound name
2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

772.58563 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.59291 288.2
[M+Na]+ 795.57485 290.4
[M-H]- 771.57835 282.4
[M+NH4]+ 790.61945 296.8
[M+K]+ 811.54879 293.1
[M+H-H2O]+ 755.58289 273.2
[M+HCOO]- 817.58383 293.8
[M+CH3COO]- 831.59948 288.8
[M+Na-2H]- 793.56030 267.1
[M]+ 772.58508 286.4
[M]- 772.58618 286.4
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.