CID 52923364

Pc(20:5(5z,8z,11z,14z,17z)/19:1(9z))

Structural Information

Molecular Formula
C47H83NO8P
SMILES
CCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C47H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3,4)5)56-47(50)40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22-23,25-27,31,33,45H,6-7,9,11-13,15,17-19,21,24,28-30,32,34-44H2,1-5H3/p+1/b10-8-,16-14-,22-20-,25-23-,27-26-,33-31-/t45-/m1/s1
InChIKey
LHAVZTQJQCJUQH-PISFEEDUSA-O
Compound name
2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

820.58563 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.59291 292.8
[M+Na]+ 843.57485 296.7
[M-H]- 819.57835 288.9
[M+NH4]+ 838.61945 302.7
[M+K]+ 859.54879 299.2
[M+H-H2O]+ 803.58289 277.7
[M+HCOO]- 865.58383 300.2
[M+CH3COO]- 879.59948 293.7
[M+Na-2H]- 841.56030 272.3
[M]+ 820.58508 290.7
[M]- 820.58618 290.7
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.