PubChemLite - 81123-32-2 (C45H90NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C45H90NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43H,3-42,46H2,1-2H3,(H,49,50)/t43-/m1/s1

InChIKey

KPHQJKTZXVNUHH-VZUYHUTRSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosanoyloxypropyl] icosanoate

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]+	804.64768	296.9
[M+Na]+	826.62962	298.1
[M-H]-	802.63312	284.9
[M+NH4]+	821.67422	300.9
[M+K]+	842.60356	302.3
[M+H-H2O]+	786.63766	286.2
[M+HCOO]-	848.63860	294.0
[M+CH3COO]-	862.65425	301.3
[M+Na-2H]-	824.61507	273.0
[M]+	803.63985	294.0
[M]-	803.64095	294.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

804.64768

296.9

[M+Na]+

826.62962

298.1

[M-H]-

802.63312

284.9

[M+NH4]+

821.67422

300.9

[M+K]+

842.60356

302.3

[M+H-H2O]+

786.63766

286.2

[M+HCOO]-

848.63860

294.0

[M+CH3COO]-

862.65425

301.3

[M+Na-2H]-

824.61507

273.0

[M]+

803.63985

294.0

[M]-

803.64095

294.0

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

81123-32-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe