CID 5313543

Pc(18:4/18:2)

Structural Information

Molecular Formula
C44H77NO8P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/C=C/C=C/C=C/CC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,12,14-18,20-23,42H,6-7,9,11,13,19,24-41H2,1-5H3/p+1/b10-8+,14-12+,17-15-,18-16+,22-20+,23-21-/t42-/m1/s1
InChIKey
XVMWYTOSFLHZFR-VCEVEUEWSA-O
Compound name
2-[hydroxy-[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

778.5387 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.54598 283.5
[M+Na]+ 801.52792 288.0
[M-H]- 777.53142 280.7
[M+NH4]+ 796.57252 293.4
[M+K]+ 817.50186 289.2
[M+H-H2O]+ 761.53596 268.7
[M+HCOO]- 823.53690 292.0
[M+CH3COO]- 837.55255 285.8
[M+Na-2H]- 799.51337 264.1
[M]+ 778.53815 281.1
[M]- 778.53925 281.1
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

patents stripe