PubChemLite - 72050-94-3 (C46H90N4O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCNCCCN[C@@H](CC(=O)NCCCNCCCCCCCC/C=C\CCCCCCCC)C(=O)O

InChI

InChI=1S/C46H90N4O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-47-39-35-41-49-44(46(52)53)43-45(51)50-42-36-40-48-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,44,47-49H,3-16,21-43H2,1-2H3,(H,50,51)(H,52,53)/b19-17-,20-18-/t44-/m0/s1

InChIKey

ZAUXBVWOUAHDNE-DNQOEQQESA-N

Compound name

(2S)-2,4-bis[3-[[(Z)-octadec-9-enyl]amino]propylamino]-4-oxobutanoic acid

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]+	747.70858	307.5
[M+Na]+	769.69052	316.1
[M-H]-	745.69402	298.6
[M+NH4]+	764.73512	304.3
[M+K]+	785.66446	317.3
[M+H-H2O]+	729.69856	302.0
[M+HCOO]-	791.69950	298.5
[M+CH3COO]-	805.71515	303.3
[M+Na-2H]-	767.67597	286.2
[M]+	746.70075	296.4
[M]-	746.70185	296.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

747.70858

307.5

[M+Na]+

769.69052

316.1

[M-H]-

745.69402

298.6

[M+NH4]+

764.73512

304.3

[M+K]+

785.66446

317.3

[M+H-H2O]+

729.69856

302.0

[M+HCOO]-

791.69950

298.5

[M+CH3COO]-

805.71515

303.3

[M+Na-2H]-

767.67597

286.2

[M]+

746.70075

296.4

[M]-

746.70185

296.4

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

72050-94-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe