CID 52923212

Pc(20:3(8z,11z,14z)/13:0)

Structural Information

Molecular Formula
C41H77NO8P
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C41H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-26-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-25-17-15-13-11-9-7-2/h14,16,19-20,22-23,39H,6-13,15,17-18,21,24-38H2,1-5H3/p+1/b16-14-,20-19-,23-22-/t39-/m1/s1
InChIKey
WLUWRRQQJBYBOT-YGQCGPNASA-O
Compound name
2-[hydroxy-[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.5387 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.54598 279.7
[M+Na]+ 765.52792 282.8
[M-H]- 741.53142 275.5
[M+NH4]+ 760.57252 288.6
[M+K]+ 781.50186 284.2
[M+H-H2O]+ 725.53596 265.0
[M+HCOO]- 787.53690 286.9
[M+CH3COO]- 801.55255 282.0
[M+Na-2H]- 763.51337 259.9
[M]+ 742.53815 277.6
[M]- 742.53925 277.6
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.