PubChemLite - 1628110-58-6 (C46H92N2O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCNC(=O)OCC(C)(C)C(C(C)C)OC(=O)NCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C46H92N2O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-47-44(49)51-41-46(5,6)43(42(3)4)52-45(50)48-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h42-43H,7-41H2,1-6H3,(H,47,49)(H,48,50)

InChIKey

PGABYQHMBLPDIY-UHFFFAOYSA-N

Compound name

[2,2,4-trimethyl-3-(octadecylcarbamoyloxy)pentyl] N-octadecylcarbamate

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]+	737.71298	296.5
[M+Na]+	759.69492	301.4
[M+NH4]+	754.73952	300.0
[M+K]+	775.66886	300.2
[M-H]-	735.69842	284.6
[M+Na-2H]-	757.68037	294.2
[M]+	736.70515	294.7
[M]-	736.70625	294.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

737.71298

296.5

[M+Na]+

759.69492

301.4

[M+NH4]+

754.73952

300.0

[M+K]+

775.66886

300.2

[M-H]-

735.69842

284.6

[M+Na-2H]-

757.68037

294.2

[M]+

736.70515

294.7

[M]-

736.70625

294.7

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

1628110-58-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe