CID 171117782

Pe-n[fa 20:4(5z,8z,11z,14z)] p-18:0/22:4(7z,10z,13z,16z)

Structural Information

Molecular Formula
C65H112NO8P
SMILES
CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCNC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C65H112NO8P/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-65(68)74-63(61-71-59-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)62-73-75(69,70)72-60-58-66-64(67)56-53-50-47-44-41-38-35-33-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,32,34-35,38-39,42,44,47,55,59,63H,4-15,18,21-24,27,30-31,33,36-37,40-41,43,45-46,48-54,56-58,60-62H2,1-3H3,(H,66,67)(H,69,70)/b19-16-,20-17-,28-25-,29-26-,34-32-,38-35-,42-39-,47-44-,59-55-/t63-/m1/s1
InChIKey
LPKZQVPCPFZJGE-IRRBZYEZSA-N
Compound name
[(2R)-1-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1065.8125 Da
Monoisotopic Mass

21.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1066.8198 342.1
[M+Na]+ 1088.8017 345.7
[M-H]- 1064.8052 330.6
[M+NH4]+ 1083.8463 349.9
[M+K]+ 1104.7757 354.2
[M+H-H2O]+ 1048.8098 330.9
[M+HCOO]- 1110.8107 340.3
[M+CH3COO]- 1124.8264 341.6
[M+Na-2H]- 1086.7872 315.9
[M]+ 1065.8120 342.0
[M]- 1065.8130 342.0
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.