CID 52923412

Pc(21:0/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C47H87NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C47H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3,4)5)56-47(50)40-38-36-34-32-30-28-25-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,25,30,32,45H,6-8,10,12-14,16,18-20,22-24,26-29,31,33-44H2,1-5H3/p+1/b11-9-,17-15-,25-21-,32-30-/t45-/m1/s1
InChIKey
VIJRORDXXFCAEQ-YWHQGJAFSA-O
Compound name
2-[[(2R)-3-henicosanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

824.61694 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.62422 296.6
[M+Na]+ 847.60616 299.3
[M-H]- 823.60966 291.0
[M+NH4]+ 842.65076 305.8
[M+K]+ 863.58010 302.7
[M+H-H2O]+ 807.61420 281.4
[M+HCOO]- 869.61514 302.3
[M+CH3COO]- 883.63079 296.5
[M+Na-2H]- 845.59161 275.0
[M]+ 824.61639 294.9
[M]- 824.61749 294.9
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.