CID 91666421

N-arachidonoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-)

Structural Information

Molecular Formula
C61H108NO9P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C61H108NO9P/c1-4-7-10-13-16-19-22-25-28-29-32-33-36-39-42-45-48-51-59(63)62-54-55-69-72(66,67)70-57-58(71-61(65)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)56-68-60(64)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h16,19,25-28,30-33,39,42,58H,4-15,17-18,20-24,29,34-38,40-41,43-57H2,1-3H3,(H,62,63)(H,66,67)/b19-16-,28-25-,30-26-,31-27-,33-32-,42-39-/t58-/m1/s1
InChIKey
WDNUSSOPDWPIPF-ANDZTLMQSA-N
Compound name
[(2R)-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1029.7761 Da
Monoisotopic Mass

19.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1030.7834 342.0
[M+Na]+ 1052.7653 345.2
[M+NH4]+ 1047.8099 347.8
[M+K]+ 1068.7393 349.0
[M-H]- 1028.7688 331.2
[M+Na-2H]- 1050.7508 337.3
[M]+ 1029.7756 341.4
[M]- 1029.7766 341.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.