CID 53479036

Gpcho(20:4n6/20:3n9)

Structural Information

Molecular Formula
C48H83NO8P
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C48H82NO8P/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/h14,16,20-23,26-29,32-35,46H,6-13,15,17-19,24-25,30-31,36-45H2,1-5H3/p+1/b16-14-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-/t46-/m1/s1
InChIKey
YBSQVGJFQIYHBT-PQNXOEOTSA-O
Compound name
2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

832.58563 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.59291 294.1
[M+Na]+ 855.57485 298.5
[M-H]- 831.57835 290.6
[M+NH4]+ 850.61945 304.3
[M+K]+ 871.54879 300.9
[M+H-H2O]+ 815.58289 279.0
[M+HCOO]- 877.58383 301.9
[M+CH3COO]- 891.59948 295.0
[M+Na-2H]- 853.56030 273.7
[M]+ 832.58508 291.9
[M]- 832.58618 291.9
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.