PubChemLite - Pe-nme(20:4(5z,8z,11z,14z)/22:1(13z)) (C48H86NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCNC

InChI

InChI=1S/C48H86NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49-3)44-54-47(50)40-38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h13,15,18-21,26,28,32,34,46,49H,4-12,14,16-17,22-25,27,29-31,33,35-45H2,1-3H3,(H,52,53)/b15-13-,20-18-,21-19-,28-26-,34-32-

InChIKey

RDSQXKFHXAPYNE-VSGCRKQTSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (Z)-docos-13-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]+	836.61641	301.2
[M+Na]+	858.59835	305.1
[M-H]-	834.60185	292.6
[M+NH4]+	853.64295	307.8
[M+K]+	874.57229	308.4
[M+H-H2O]+	818.60639	290.9
[M+HCOO]-	880.60733	302.0
[M+CH3COO]-	894.62298	303.8
[M+Na-2H]-	856.58380	278.6
[M]+	835.60858	298.6
[M]-	835.60968	298.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

836.61641

301.2

[M+Na]+

858.59835

305.1

[M-H]-

834.60185

292.6

[M+NH4]+

853.64295

307.8

[M+K]+

874.57229

308.4

[M+H-H2O]+

818.60639

290.9

[M+HCOO]-

880.60733

302.0

[M+CH3COO]-

894.62298

303.8

[M+Na-2H]-

856.58380

278.6

[M]+

835.60858

298.6

[M]-

835.60968

298.6

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

Pe-nme(20:4(5z,8z,11z,14z)/22:1(13z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe