PubChemLite - Pe-nme(22:1(13z)/20:5(5z,8z,11z,14z,17z)) (C48H84NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C48H84NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49-3)57-48(51)41-39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-5-2/h7,9,13,15,18-21,27,29,33,35,46,49H,4-6,8,10-12,14,16-17,22-26,28,30-32,34,36-45H2,1-3H3,(H,52,53)/b9-7-,15-13-,20-18-,21-19-,29-27-,35-33-

InChIKey

LFYFVLYTOIDPMU-HPBBVVHGSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (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]+	834.60072	299.4
[M+Na]+	856.58266	303.9
[M-H]-	832.58616	291.7
[M+NH4]+	851.62726	306.3
[M+K]+	872.55660	306.8
[M+H-H2O]+	816.59070	289.2
[M+HCOO]-	878.59164	301.1
[M+CH3COO]-	892.60729	302.6
[M+Na-2H]-	854.56811	277.3
[M]+	833.59289	296.6
[M]-	833.59399	296.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

834.60072

299.4

[M+Na]+

856.58266

303.9

[M-H]-

832.58616

291.7

[M+NH4]+

851.62726

306.3

[M+K]+

872.55660

306.8

[M+H-H2O]+

816.59070

289.2

[M+HCOO]-

878.59164

301.1

[M+CH3COO]-

892.60729

302.6

[M+Na-2H]-

854.56811

277.3

[M]+

833.59289

296.6

[M]-

833.59399

296.6

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

Pe-nme(22:1(13z)/20:5(5z,8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe