CID 52922135

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

Structural Information

Molecular Formula
C38H69NO8P
SMILES
CCCCCCCCCCCC(=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/C38H68NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-15-13-11-9-7-2/h8,10,14,16,18-19,21,23,36H,6-7,9,11-13,15,17,20,22,24-35H2,1-5H3/p+1/b10-8-,16-14-,19-18-,23-21-/t36-/m1/s1
InChIKey
UWMXZCVXUDASCQ-UUWQSJFQSA-O
Compound name
2-[[(2R)-3-dodecanoyloxy-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

698.4761 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.48338 267.9
[M+Na]+ 721.46532 272.2
[M-H]- 697.46882 265.6
[M+NH4]+ 716.50992 277.2
[M+K]+ 737.43926 271.9
[M+H-H2O]+ 681.47336 253.6
[M+HCOO]- 743.47430 277.1
[M+CH3COO]- 757.48995 272.4
[M+Na-2H]- 719.45077 249.9
[M]+ 698.47555 265.4
[M]- 698.47665 265.4
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.