CID 53480043

Gpetn(24:1/22:6)

Structural Information

Molecular Formula
C51H88NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C51H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52)60-51(54)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,25,28,32,34,38,40,49H,3-5,7,9-11,13,15-16,21-24,26-27,29-31,33,35-37,39,41-48,52H2,1-2H3,(H,55,56)/b8-6-,14-12-,19-17-,20-18-,28-25-,34-32-,40-38-/t49-/m1/s1
InChIKey
SUMRWJCKVFVVQS-XYJAYEPJSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

873.62476 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 874.63204 301.0
[M+Na]+ 896.61398 305.5
[M-H]- 872.61748 292.6
[M+NH4]+ 891.65858 307.2
[M+K]+ 912.58792 308.9
[M+H-H2O]+ 856.62202 290.2
[M+HCOO]- 918.62296 301.9
[M+CH3COO]- 932.63861 308.9
[M+Na-2H]- 894.59943 278.6
[M]+ 873.62421 297.6
[M]- 873.62531 297.6
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.