CID 52922464

Pc(16:1(9z)/20:3(8z,11z,14z))

Structural Information

Molecular Formula
C44H81NO8P
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16-17,19-21,23,25,42H,6-13,15,18,22,24,26-41H2,1-5H3/p+1/b16-14-,19-17-,21-20-,25-23-/t42-/m1/s1
InChIKey
SCFKGVINVZBYAF-MLQXCARSSA-O
Compound name
2-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

782.57 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.57728 287.3
[M+Na]+ 805.55922 290.5
[M-H]- 781.56272 282.7
[M+NH4]+ 800.60382 296.5
[M+K]+ 821.53316 292.7
[M+H-H2O]+ 765.56726 272.3
[M+HCOO]- 827.56820 294.1
[M+CH3COO]- 841.58385 288.6
[M+Na-2H]- 803.54467 266.8
[M]+ 782.56945 285.2
[M]- 782.57055 285.2
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.