CID 52923234

Pc(20:3(8z,11z,14z)/18:1(9z))

Structural Information

Molecular Formula
C46H85NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=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/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h14,16,20-22,24-26,44H,6-13,15,17-19,23,27-43H2,1-5H3/p+1/b16-14-,22-20-,24-21-,26-25-/t44-/m1/s1
InChIKey
SLKDYSINLYWLQQ-IGMUWBMCSA-O
Compound name
2-[hydroxy-[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

810.60126 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.60854 293.5
[M+Na]+ 833.59048 296.4
[M-H]- 809.59398 288.3
[M+NH4]+ 828.63508 302.7
[M+K]+ 849.56442 299.4
[M+H-H2O]+ 793.59852 278.4
[M+HCOO]- 855.59946 299.6
[M+CH3COO]- 869.61511 293.9
[M+Na-2H]- 831.57593 272.3
[M]+ 810.60071 291.6
[M]- 810.60181 291.6
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.