PubChemLite - Pe-nme(18:2(9z,12z)/20:4(8z,11z,14z,17z)) (C44H76NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

SZDUKAXWZOLIDL-ULEFXHQFSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

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(18:2(9z,12z)/20:4(8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe