N,1,2-trioleoyl-sn-glycero-3-phosphoethanolamine(1-) (C59H110NO9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C59H110NO9P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(61)60-52-53-67-70(64,65)68-55-56(69-59(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-66-58(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,56H,4-24,31-55H2,1-3H3,(H,60,61)(H,64,65)/b28-25-,29-26-,30-27-/t56-/m1/s1

InChIKey

FKSBBLIERCUNPB-WTZXFCJFSA-N

Compound name

[(2R)-3-[hydroxy-[2-[[(Z)-octadec-9-enoyl]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]+	1008.799076	338.2
[M+Na]+	1030.781018	339.7
[M-H]-	1006.784524	326.9
[M+NH4]+	1025.825623	346.9
[M+K]+	1046.754958	348.5
[M+H-H2O]+	990.789060	327.9
[M+HCOO]-	1052.790001	331.7
[M+CH3COO]-	1066.805651	333.8
[M+Na-2H]-	1028.766466	311.7
[M]+	1007.79125142	339.2
[M]-	1007.79234858	339.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1008.799076

338.2

[M+Na]+

1030.781018

339.7

[M-H]-

1006.784524

326.9

[M+NH4]+

1025.825623

346.9

[M+K]+

1046.754958

348.5

[M+H-H2O]+

990.789060

327.9

[M+HCOO]-

1052.790001

331.7

[M+CH3COO]-

1066.805651

333.8

[M+Na-2H]-

1028.766466

311.7

[M]+

1007.79125142

339.2

[M]-

1007.79234858

339.2

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

N,1,2-trioleoyl-sn-glycero-3-phosphoethanolamine(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe