PubChemLite - Chebi:185549 (C46H90NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C46H90NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47-3)42-52-45(48)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2/h18-19,44,47H,4-17,20-43H2,1-3H3,(H,50,51)/b19-18-

InChIKey

CMXHMUJVVUWKIF-HNENSFHCSA-N

Compound name

[1-hexadecanoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropan-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]+	816.64768	303.0
[M+Na]+	838.62962	304.8
[M-H]-	814.63312	291.9
[M+NH4]+	833.67422	308.3
[M+K]+	854.60356	309.2
[M+H-H2O]+	798.63766	292.7
[M+HCOO]-	860.63860	301.2
[M+CH3COO]-	874.65425	303.1
[M+Na-2H]-	836.61507	279.1
[M]+	815.63985	300.9
[M]-	815.64095	300.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

816.64768

303.0

[M+Na]+

838.62962

304.8

[M-H]-

814.63312

291.9

[M+NH4]+

833.67422

308.3

[M+K]+

854.60356

309.2

[M+H-H2O]+

798.63766

292.7

[M+HCOO]-

860.63860

301.2

[M+CH3COO]-

874.65425

303.1

[M+Na-2H]-

836.61507

279.1

[M]+

815.63985

300.9

[M]-

815.64095

300.9

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

Chebi:185549

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe