CID 3447

Gabexate

Structural Information

Molecular Formula

C₁₆H₂₃N₃O₄

SMILES

CCOC(=O)C1=CC=C(C=C1)OC(=O)CCCCCN=C(N)N

InChI

InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)

InChIKey

YKGYIDJEEQRWQH-UHFFFAOYSA-N

Compound name

ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 766
References: 3694
Patents: 321.16885 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

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]+	322.17613	177.6
[M+Na]+	344.15807	180.6
[M-H]-	320.16157	180.6
[M+NH4]+	339.20267	190.7
[M+K]+	360.13201	179.4
[M+H-H2O]+	304.16611	168.8
[M+HCOO]-	366.16705	201.5
[M+CH3COO]-	380.18270	216.5
[M+Na-2H]-	342.14352	177.1
[M]+	321.16830	179.3
[M]-	321.16940	179.3

Literature stripe

literature stripe

Patent stripe

patents stripe