CID 52923546

Pc(22:1(11z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C52H91NO8P
SMILES
CCCCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C52H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23-24,26-27,29,33,35,39,41,50H,6-8,10,12-14,16,18-20,22,25,28,30-32,34,36-38,40,42-49H2,1-5H3/p+1/b11-9-,17-15-,23-21-,26-24-,29-27-,35-33-,41-39-/t50-/m1/s1
InChIKey
DNXVRAWXZDPYGK-MKLFEFFPSA-O
Compound name
2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-docos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

888.64825 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.65553 306.1
[M+Na]+ 911.63747 309.7
[M-H]- 887.64097 301.1
[M+NH4]+ 906.68207 316.2
[M+K]+ 927.61141 313.8
[M+H-H2O]+ 871.64551 290.6
[M+HCOO]- 933.64645 312.4
[M+CH3COO]- 947.66210 305.3
[M+Na-2H]- 909.62292 284.2
[M]+ 888.64770 304.4
[M]- 888.64880 304.4
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.