PubChemLite - N-arachidonoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-) (C61H108NO9P)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1030.7834	338.2
[M+Na]+	1052.7653	341.2
[M-H]-	1028.7688	328.7
[M+NH4]+	1047.8099	347.8
[M+K]+	1068.7393	349.4
[M+H-H2O]+	1012.7734	327.9
[M+HCOO]-	1074.7743	333.5
[M+CH3COO]-	1088.7900	335.6
[M+Na-2H]-	1050.7508	312.5
[M]+	1029.7756	339.0
[M]-	1029.7766	339.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1030.7834

338.2

[M+Na]+

1052.7653

341.2

[M-H]-

1028.7688

328.7

[M+NH4]+

1047.8099

347.8

[M+K]+

1068.7393

349.4

[M+H-H2O]+

1012.7734

327.9

[M+HCOO]-

1074.7743

333.5

[M+CH3COO]-

1088.7900

335.6

[M+Na-2H]-

1050.7508

312.5

[M]+

1029.7756

339.0

[M]-

1029.7766

339.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe