CID 52923851

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

Structural Information

Molecular Formula
C48H93NO7P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[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/C48H92NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49(3,4)5)56-48(50)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27,29,47H,6-14,16,18-20,22,24-26,28,30-46H2,1-5H3/p+1/b17-15-,23-21-,29-27-/t47-/m1/s1
InChIKey
BCEAHYQVENOHDO-DRFCSKHVSA-O
Compound name
2-[hydroxy-[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-icosoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

826.66895 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.67623 302.1
[M+Na]+ 849.65817 303.4
[M-H]- 825.66167 292.3
[M+NH4]+ 844.70277 308.2
[M+K]+ 865.63211 307.7
[M+H-H2O]+ 809.66621 285.9
[M+HCOO]- 871.66715 308.4
[M+CH3COO]- 885.68280 300.1
[M+Na-2H]- 847.64362 278.8
[M]+ 826.66840 299.8
[M]- 826.66950 299.8
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.