PubChemLite - Pe-nme(16:1(9z)/22:5(4z,7z,10z,13z,16z)) (C44H76NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C44H76NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45-3)40-50-43(46)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2/h12,14-15,17-19,21-22,25,27,31,33,42,45H,4-11,13,16,20,23-24,26,28-30,32,34-41H2,1-3H3,(H,48,49)/b14-12-,17-15-,19-18-,22-21-,27-25-,33-31-

InChIKey

MPJMRSSVVWFRFF-URNWBHQISA-N

Compound name

[1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

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]+	778.53818	287.1
[M+Na]+	800.52012	292.3
[M-H]-	776.52362	281.0
[M+NH4]+	795.56472	294.1
[M+K]+	816.49406	293.6
[M+H-H2O]+	760.52816	277.3
[M+HCOO]-	822.52910	290.4
[M+CH3COO]-	836.54475	292.1
[M+Na-2H]-	798.50557	266.6
[M]+	777.53035	283.9
[M]-	777.53145	283.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

778.53818

287.1

[M+Na]+

800.52012

292.3

[M-H]-

776.52362

281.0

[M+NH4]+

795.56472

294.1

[M+K]+

816.49406

293.6

[M+H-H2O]+

760.52816

277.3

[M+HCOO]-

822.52910

290.4

[M+CH3COO]-

836.54475

292.1

[M+Na-2H]-

798.50557

266.6

[M]+

777.53035

283.9

[M]-

777.53145

283.9

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

Pe-nme(16:1(9z)/22:5(4z,7z,10z,13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe