PubChemLite - Pe-nme2(18:1(11z)/22:4(7z,10z,13z,16z)) (C47H84NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C47H84NO8P/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3)4)43-53-46(49)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-2/h13,15-16,18-19,21,23-24,28,30,45H,5-12,14,17,20,22,25-27,29,31-44H2,1-4H3,(H,51,52)/b15-13-,18-16-,21-19-,24-23-,30-28-

InChIKey

NVZLORIFSQKHNC-CYEDSPEYSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-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]+	822.60072	300.3
[M+Na]+	844.58266	306.0
[M-H]-	820.58616	294.2
[M+NH4]+	839.62726	310.9
[M+K]+	860.55660	309.4
[M+H-H2O]+	804.59070	292.0
[M+HCOO]-	866.59164	300.8
[M+CH3COO]-	880.60729	303.7
[M+Na-2H]-	842.56811	279.4
[M]+	821.59289	299.2
[M]-	821.59399	299.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

822.60072

300.3

[M+Na]+

844.58266

306.0

[M-H]-

820.58616

294.2

[M+NH4]+

839.62726

310.9

[M+K]+

860.55660

309.4

[M+H-H2O]+

804.59070

292.0

[M+HCOO]-

866.59164

300.8

[M+CH3COO]-

880.60729

303.7

[M+Na-2H]-

842.56811

279.4

[M]+

821.59289

299.2

[M]-

821.59399

299.2

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

Pe-nme2(18:1(11z)/22:4(7z,10z,13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe