CID 52923214

Pc(20:3(8z,11z,14z)/14:0)

Structural Information

Molecular Formula
C42H79NO8P
SMILES
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h14,16,19-20,22-23,40H,6-13,15,17-18,21,24-39H2,1-5H3/p+1/b16-14-,20-19-,23-22-/t40-/m1/s1
InChIKey
VKVSSDKCKXJFIM-AFYHZPHLSA-O
Compound name
2-[hydroxy-[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

0
Patents

756.5543 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.56158 282.9
[M+Na]+ 779.54352 285.9
[M-H]- 755.54702 278.3
[M+NH4]+ 774.58812 291.8
[M+K]+ 795.51746 287.7
[M+H-H2O]+ 739.55156 268.1
[M+HCOO]- 801.55250 289.7
[M+CH3COO]- 815.56815 284.7
[M+Na-2H]- 777.52897 262.7
[M]+ 756.55375 280.9
[M]- 756.55485 280.9
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.