PubChemLite - Aminol lgds (C53H103NO5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC(=O)CC[C@@H](C(=O)OCCCCCCCCCCCCCCCCCC)NC(=O)CCCCCCCCCCC

InChI

InChI=1S/C53H103NO5/c1-4-7-10-13-16-19-21-23-25-27-29-31-34-37-40-43-48-58-52(56)47-46-50(54-51(55)45-42-39-36-33-18-15-12-9-6-3)53(57)59-49-44-41-38-35-32-30-28-26-24-22-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3,(H,54,55)/t50-/m0/s1

InChIKey

ATCSZWDSMPHYLD-DPDRHGIRSA-N

Compound name

dioctadecyl (2S)-2-(dodecanoylamino)pentanedioate

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]+	834.79088	317.3
[M+Na]+	856.77282	322.1
[M-H]-	832.77632	301.8
[M+NH4]+	851.81742	322.3
[M+K]+	872.74676	329.6
[M+H-H2O]+	816.78086	316.5
[M+HCOO]-	878.78180	310.8
[M+CH3COO]-	892.79745	312.7
[M+Na-2H]-	854.75827	295.3
[M]+	833.78305	316.2
[M]-	833.78415	316.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

834.79088

317.3

[M+Na]+

856.77282

322.1

[M-H]-

832.77632

301.8

[M+NH4]+

851.81742

322.3

[M+K]+

872.74676

329.6

[M+H-H2O]+

816.78086

316.5

[M+HCOO]-

878.78180

310.8

[M+CH3COO]-

892.79745

312.7

[M+Na-2H]-

854.75827

295.3

[M]+

833.78305

316.2

[M]-

833.78415

316.2

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

Aminol lgds

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe