PubChemLite - Pe-nme(18:1(11z)/22:4(7z,10z,13z,16z)) (C46H82NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C46H82NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47-3)42-52-45(48)38-36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2/h12,14-15,17-18,20,22-23,27,29,44,47H,4-11,13,16,19,21,24-26,28,30-43H2,1-3H3,(H,50,51)/b14-12-,17-15-,20-18-,23-22-,29-27-

InChIKey

BCSGMDZVRAKJJN-VKRZJHMOSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]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]+	808.58508	295.1
[M+Na]+	830.56702	299.3
[M-H]-	806.57052	287.3
[M+NH4]+	825.61162	301.7
[M+K]+	846.54096	301.8
[M+H-H2O]+	790.57506	285.0
[M+HCOO]-	852.57600	296.7
[M+CH3COO]-	866.59165	298.5
[M+Na-2H]-	828.55247	273.2
[M]+	807.57725	292.2
[M]-	807.57835	292.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

808.58508

295.1

[M+Na]+

830.56702

299.3

[M-H]-

806.57052

287.3

[M+NH4]+

825.61162

301.7

[M+K]+

846.54096

301.8

[M+H-H2O]+

790.57506

285.0

[M+HCOO]-

852.57600

296.7

[M+CH3COO]-

866.59165

298.5

[M+Na-2H]-

828.55247

273.2

[M]+

807.57725

292.2

[M]-

807.57835

292.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe