PubChemLite - Pe-nme(20:5(5z,8z,11z,14z,17z)/22:2(13z,16z)) (C48H82NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C48H82NO8P/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/h7,9,12-15,18-21,26,28,32,34,46,49H,4-6,8,10-11,16-17,22-25,27,29-31,33,35-45H2,1-3H3,(H,52,53)/b9-7-,14-12-,15-13-,20-18-,21-19-,28-26-,34-32-

InChIKey

XBZUJKSBWRKHJH-QBEZVRFKSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

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]+	832.58508	297.7
[M+Na]+	854.56702	302.9
[M-H]-	830.57052	290.9
[M+NH4]+	849.61162	305.0
[M+K]+	870.54096	305.3
[M+H-H2O]+	814.57506	287.6
[M+HCOO]-	876.57600	300.3
[M+CH3COO]-	890.59165	301.5
[M+Na-2H]-	852.55247	276.2
[M]+	831.57725	294.7
[M]-	831.57835	294.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

832.58508

297.7

[M+Na]+

854.56702

302.9

[M-H]-

830.57052

290.9

[M+NH4]+

849.61162

305.0

[M+K]+

870.54096

305.3

[M+H-H2O]+

814.57506

287.6

[M+HCOO]-

876.57600

300.3

[M+CH3COO]-

890.59165

301.5

[M+Na-2H]-

852.55247

276.2

[M]+

831.57725

294.7

[M]-

831.57835

294.7

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

Pe-nme(20:5(5z,8z,11z,14z,17z)/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe