CID 171117778

Pe-n[fa 20:4(5z,8z,11z,14z)] 18:0/20:4(5z,8z,11z,14z)

Structural Information

Molecular Formula
C63H108NO9P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C63H108NO9P/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-61(65)64-56-57-71-74(68,69)72-59-60(58-70-62(66)54-51-48-45-42-39-36-32-27-24-21-18-15-12-9-6-3)73-63(67)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,33-35,37,41,43-44,46,60H,4-15,18,21-24,27,30-32,36,38-40,42,45,47-59H2,1-3H3,(H,64,65)(H,68,69)/b19-16-,20-17-,28-25-,29-26-,35-33-,37-34-,44-41-,46-43-/t60-/m1/s1
InChIKey
STYXDWKMOIPLHK-ZHLZUSJRSA-N
Compound name
[(2R)-1-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1053.7761 Da
Monoisotopic Mass

19.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1054.7834 340.3
[M+Na]+ 1076.7653 344.2
[M-H]- 1052.7688 331.7
[M+NH4]+ 1071.8099 350.5
[M+K]+ 1092.7393 352.2
[M+H-H2O]+ 1036.7734 330.0
[M+HCOO]- 1098.7743 336.6
[M+CH3COO]- 1112.7900 338.4
[M+Na-2H]- 1074.7508 314.9
[M]+ 1053.7756 341.2
[M]- 1053.7766 341.2
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.