CID 52923318

Pc(20:4(5z,8z,11z,14z)/21:0)

Structural Information

Molecular Formula
C49H91NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C49H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3,4)5)45-55-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27,29,33,35,47H,6-14,16,18-20,22,24-26,28,30-32,34,36-46H2,1-5H3/p+1/b17-15-,23-21-,29-27-,35-33-/t47-/m1/s1
InChIKey
ZAOKWPACAQYELQ-MBZSPAKGSA-O
Compound name
2-[[(2R)-2-henicosanoyloxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

852.64825 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.65553 302.7
[M+Na]+ 875.63747 305.0
[M-H]- 851.64097 296.4
[M+NH4]+ 870.68207 311.9
[M+K]+ 891.61141 309.3
[M+H-H2O]+ 835.64551 287.3
[M+HCOO]- 897.64645 307.7
[M+CH3COO]- 911.66210 301.7
[M+Na-2H]- 873.62292 280.4
[M]+ 852.64770 301.2
[M]- 852.64880 301.2
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.