PubChemLite - Pe-nme2(22:4(7z,10z,13z,16z)/24:0) (C53H98NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C53H98NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-53(56)62-51(50-61-63(57,58)60-48-47-54(3)4)49-59-52(55)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-2/h14,16,20,22,27,29,33,35,51H,5-13,15,17-19,21,23-26,28,30-32,34,36-50H2,1-4H3,(H,57,58)/b16-14-,22-20-,29-27-,35-33-

InChIKey

SPCIZUPTDNCNBO-VCEVWDPMSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] tetracosanoate

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]+	908.71028	320.1
[M+Na]+	930.69222	324.1
[M-H]-	906.69572	310.9
[M+NH4]+	925.73682	330.3
[M+K]+	946.66616	330.5
[M+H-H2O]+	890.70026	311.2
[M+HCOO]-	952.70120	317.5
[M+CH3COO]-	966.71685	320.0
[M+Na-2H]-	928.67767	296.6
[M]+	907.70245	320.1
[M]-	907.70355	320.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

908.71028

320.1

[M+Na]+

930.69222

324.1

[M-H]-

906.69572

310.9

[M+NH4]+

925.73682

330.3

[M+K]+

946.66616

330.5

[M+H-H2O]+

890.70026

311.2

[M+HCOO]-

952.70120

317.5

[M+CH3COO]-

966.71685

320.0

[M+Na-2H]-

928.67767

296.6

[M]+

907.70245

320.1

[M]-

907.70355

320.1

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

Pe-nme2(22:4(7z,10z,13z,16z)/24:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe