CID 53481746

Pc(o-22:0/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C48H93NO7P
SMILES
CCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C48H92NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49(3,4)5)56-48(50)41-39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h15,17,21,27,31,33,47H,6-14,16,18-20,22-26,28-30,32,34-46H2,1-5H3/p+1/b17-15-,27-21-,33-31-/t47-/m1/s1
InChIKey
WEFAHDSLMVUAHQ-GEVWEYGMSA-O
Compound name
2-[[(2R)-3-docosoxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
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 301.1
[M+Na]+ 849.65817 302.4
[M+NH4]+ 844.70277 275.5
[M+K]+ 865.63211 307.2
[M-H]- 825.66167 294.6
[M+Na-2H]- 847.64362 287.1
[M]+ 826.66840 300.4
[M]- 826.66950 300.4
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.