CID 53478990

Gpcho(20:3n9/22:4n6)

Structural Information

Molecular Formula
C50H87NO8P
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[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/C50H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,25,27-28,30-31,33-34,36,48H,6-13,15,17-19,24,26,29,32,35,37-47H2,1-5H3/p+1/b16-14-,22-20-,23-21-,27-25-,30-28-,33-31-,36-34-/t48-/m1/s1
InChIKey
CJLBZIJBGKOITN-ZKANAVBMSA-O
Compound name
2-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

860.61694 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.62422 300.2
[M+Na]+ 883.60616 304.1
[M-H]- 859.60966 295.9
[M+NH4]+ 878.65076 310.3
[M+K]+ 899.58010 307.4
[M+H-H2O]+ 843.61420 284.9
[M+HCOO]- 905.61514 307.2
[M+CH3COO]- 919.63079 300.2
[M+Na-2H]- 881.59161 279.0
[M]+ 860.61639 298.2
[M]- 860.61749 298.2
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.