PubChemLite - Pe-nme(22:1(13z)/18:4(6z,9z,12z,15z)) (C46H82NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C46H82NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-27-24-19-17-15-13-11-9-7-5-2/h7,9,13,15,18-20,24,29,31,44,47H,4-6,8,10-12,14,16-17,21-23,25-28,30,32-43H2,1-3H3,(H,50,51)/b9-7-,15-13-,20-18-,24-19-,31-29-

InChIKey

NCZZTJWHHBDGER-RWSYQIIXSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]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]+	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(22:1(13z)/18:4(6z,9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe