CID 53479092

Gpcho(20:4n3/20:4n6)

Structural Information

Molecular Formula
C48H81NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C48H80NO8P/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/h8,10,14-17,20-23,26-29,33,35,46H,6-7,9,11-13,18-19,24-25,30-32,34,36-45H2,1-5H3/p+1/b10-8-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,35-33-/t46-/m1/s1
InChIKey
IOPOUVOVUQNKNU-ICWBDSNGSA-O
Compound name
2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

830.57 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.57728 292.5
[M+Na]+ 853.55922 297.4
[M-H]- 829.56272 289.8
[M+NH4]+ 848.60382 303.0
[M+K]+ 869.53316 299.4
[M+H-H2O]+ 813.56726 277.4
[M+HCOO]- 875.56820 301.1
[M+CH3COO]- 889.58385 293.6
[M+Na-2H]- 851.54467 272.5
[M]+ 830.56945 290.0
[M]- 830.57055 290.0
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.