CID 53479102

Gpcho(20:4n3/22:2n6)

Structural Information

Molecular Formula
C50H89NO8P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=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/C50H88NO8P/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/h9,11,14-17,20-23,28,30,48H,6-8,10,12-13,18-19,24-27,29,31-47H2,1-5H3/p+1/b11-9-,16-14-,17-15-,22-20-,23-21-,30-28-/t48-/m1/s1
InChIKey
SNSJLBQXDCXZOQ-HKUTVFNDSA-O
Compound name
2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

862.63257 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.63985 302.0
[M+Na]+ 885.62179 305.3
[M-H]- 861.62529 296.8
[M+NH4]+ 880.66639 311.7
[M+K]+ 901.59573 309.0
[M+H-H2O]+ 845.62983 286.6
[M+HCOO]- 907.63077 308.2
[M+CH3COO]- 921.64642 301.5
[M+Na-2H]- 883.60724 280.3
[M]+ 862.63202 300.1
[M]- 862.63312 300.1
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.