CID 52923863

Pc(o-20:0/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C50H95NO7P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C50H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,26-27,31,33,49H,6-13,15,17-19,21,23-25,28-30,32,34-48H2,1-5H3/p+1/b16-14-,22-20-,27-26-,33-31-/t49-/m1/s1
InChIKey
WSHCLKDGQAEXNQ-MRGADFHSSA-O
Compound name
2-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

852.68463 Da
Monoisotopic Mass

16.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.69191 306.1
[M+Na]+ 875.67385 307.5
[M-H]- 851.67735 296.3
[M+NH4]+ 870.71845 312.5
[M+K]+ 891.64779 312.3
[M+H-H2O]+ 835.68189 289.7
[M+HCOO]- 897.68283 312.4
[M+CH3COO]- 911.69848 303.9
[M+Na-2H]- 873.65930 282.5
[M]+ 852.68408 303.8
[M]- 852.68518 303.8
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.