CID 52922810

Pc(18:3(6z,9z,12z)/21:0)

Structural Information

Molecular Formula
C47H89NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C47H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h15,17,21,25,29,31,45H,6-14,16,18-20,22-24,26-28,30,32-44H2,1-5H3/p+1/b17-15-,25-21-,31-29-/t45-/m1/s1
InChIKey
GDLPOJXSVNVQQN-WKDUQDSSSA-O
Compound name
2-[[(2R)-2-henicosanoyloxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

826.63257 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.63985 298.7
[M+Na]+ 849.62179 300.7
[M-H]- 825.62529 292.2
[M+NH4]+ 844.66639 307.5
[M+K]+ 865.59573 304.6
[M+H-H2O]+ 809.62983 283.4
[M+HCOO]- 871.63077 303.5
[M+CH3COO]- 885.64642 297.9
[M+Na-2H]- 847.60724 276.6
[M]+ 826.63202 297.1
[M]- 826.63312 297.1
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.