PubChemLite - 91742-11-9 (C56H113NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C56H112NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-55(58)62-52-54(53-64-66(60,61)63-51-50-57(3,4)5)65-56(59)49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h54H,6-53H2,1-5H3/p+1/t54-/m1/s1

InChIKey

XOAMGMFHUNHBEM-AXAMJWTMSA-O

Compound name

2-[[(2R)-2,3-di(tetracosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

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]+	959.82768	332.3
[M+Na]+	981.80962	330.9
[M-H]-	957.81312	320.0
[M+NH4]+	976.85422	340.1
[M+K]+	997.78356	340.0
[M+H-H2O]+	941.81766	316.1
[M+HCOO]-	1003.8186	331.4
[M+CH3COO]-	1017.8343	324.2
[M+Na-2H]-	979.79507	305.4
[M]+	958.81985	332.6
[M]-	958.82095	332.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

959.82768

332.3

[M+Na]+

981.80962

330.9

[M-H]-

957.81312

320.0

[M+NH4]+

976.85422

340.1

[M+K]+

997.78356

340.0

[M+H-H2O]+

941.81766

316.1

[M+HCOO]-

1003.8186

331.4

[M+CH3COO]-

1017.8343

324.2

[M+Na-2H]-

979.79507

305.4

[M]+

958.81985

332.6

[M]-

958.82095

332.6

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

91742-11-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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