CID 52923080

Pc(20:0/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C48H87NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,33,35,46H,6-8,10,12-14,16,18-20,22,24-26,28,30-32,34,36-45H2,1-5H3/p+1/b11-9-,17-15-,23-21-,29-27-,35-33-/t46-/m1/s1
InChIKey
GQQALHZKRGXRTO-AEMURDCYSA-O
Compound name
2-[hydroxy-[(2R)-3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

6
Patents

836.61694 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.624216 297.8
[M+Na]+ 859.606158 300.8
[M-H]- 835.609664 292.6
[M+NH4]+ 854.650763 307.2
[M+K]+ 875.580098 304.2
[M+H-H2O]+ 819.614200 282.5
[M+HCOO]- 881.615141 303.9
[M+CH3COO]- 895.630791 297.7
[M+Na-2H]- 857.591606 276.3
[M]+ 836.61639142 295.9
[M]- 836.61748858 295.9
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.