CID 171117785

Pe-n[fa 20:4(5z,8z,11z,14z)] p-18:0/22:6(4z,7z,10z,13z,16z,19z)

Structural Information

Molecular Formula
C65H108NO8P
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)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C65H108NO8P/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/h7,10,16-17,19-20,25-26,28-29,32,34-35,38-39,42,44,47-48,51,55,59,63H,4-6,8-9,11-15,18,21-24,27,30-31,33,36-37,40-41,43,45-46,49-50,52-54,56-58,60-62H2,1-3H3,(H,66,67)(H,69,70)/b10-7-,19-16-,20-17-,28-25-,29-26-,34-32-,38-35-,42-39-,47-44-,51-48-,59-55-/t63-/m1/s1
InChIKey
QVJRXFBVFSKKBZ-JMIYRCTQSA-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] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1061.7812 Da
Monoisotopic Mass

20.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1062.7885 339.2
[M+Na]+ 1084.7704 343.9
[M-H]- 1060.7739 329.3
[M+NH4]+ 1079.8150 347.6
[M+K]+ 1100.7444 351.4
[M+H-H2O]+ 1044.7785 328.0
[M+HCOO]- 1106.7794 338.9
[M+CH3COO]- 1120.7951 339.7
[M+Na-2H]- 1082.7559 313.8
[M]+ 1061.7807 338.6
[M]- 1061.7817 338.6
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.