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

767
References

3873
Patents

321.16885 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.176126 177.6
[M+Na]+ 344.158068 180.6
[M-H]- 320.161574 180.6
[M+NH4]+ 339.202673 190.7
[M+K]+ 360.132008 179.4
[M+H-H2O]+ 304.166110 168.8
[M+HCOO]- 366.167051 201.5
[M+CH3COO]- 380.182701 216.5
[M+Na-2H]- 342.143516 177.1
[M]+ 321.16830142 179.3
[M]- 321.16939858 179.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe