PubChemLite - Pe-nme(22:5(7z,10z,13z,16z,19z)/16:1(9z)) (C44H76NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H76NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45-3)53-44(47)37-35-33-31-29-27-24-17-15-13-11-9-7-5-2/h6,8,12,14-15,17-19,21-22,25-26,42,45H,4-5,7,9-11,13,16,20,23-24,27-41H2,1-3H3,(H,48,49)/b8-6-,14-12-,17-15-,19-18-,22-21-,26-25-

InChIKey

FGLOQQPTQLMHEH-ZHRLAQNISA-N

Compound name

[2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-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(22:5(7z,10z,13z,16z,19z)/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe