CID 52922782

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

Structural Information

Molecular Formula
C44H83NO8P
SMILES
CCCCCCCCCCCCCCCCCC(=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/C44H82NO8P/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/h14,16,20,22,26,28,42H,6-13,15,17-19,21,23-25,27,29-41H2,1-5H3/p+1/b16-14-,22-20-,28-26-/t42-/m1/s1
InChIKey
HOOCTPAZCNJQPX-OJKLBMRPSA-O
Compound name
2-[hydroxy-[(2R)-2-octadecanoyloxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

784.58563 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.59291 288.2
[M+Na]+ 807.57485 290.6
[M+NH4]+ 802.61945 265.2
[M+K]+ 823.54879 296.4
[M-H]- 783.57835 282.6
[M+Na-2H]- 805.56030 275.8
[M]+ 784.58508 288.3
[M]- 784.58618 288.3
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.