PubChemLite - Pe(p-18:1(9z)/24:1(15z)) (C47H90NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN

InChI

InChI=1S/C47H90NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h17-20,39,42,46H,3-16,21-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b19-17-,20-18-,42-39-/t46-/m1/s1

InChIKey

WZSBOLQZJTUGHD-BRXUZWRZSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] (Z)-tetracos-15-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]+	812.65278	295.9
[M+Na]+	834.63472	298.0
[M-H]-	810.63822	282.6
[M+NH4]+	829.67932	298.1
[M+K]+	850.60866	301.7
[M+H-H2O]+	794.64276	284.4
[M+HCOO]-	856.64370	296.4
[M+CH3COO]-	870.65935	302.1
[M+Na-2H]-	832.62017	272.0
[M]+	811.64495	291.8
[M]-	811.64605	291.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

812.65278

295.9

[M+Na]+

834.63472

298.0

[M-H]-

810.63822

282.6

[M+NH4]+

829.67932

298.1

[M+K]+

850.60866

301.7

[M+H-H2O]+

794.64276

284.4

[M+HCOO]-

856.64370

296.4

[M+CH3COO]-

870.65935

302.1

[M+Na-2H]-

832.62017

272.0

[M]+

811.64495

291.8

[M]-

811.64605

291.8

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

Pe(p-18:1(9z)/24:1(15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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