CID 21115832

Ns00081036

Structural Information

Molecular Formula

C₂₃H₂₉N₃O₂

SMILES

CCCCOC(=O)CCN1CC2=C(C3=C(CC4=CC=CC=C4C3)C(=C2C1)N)N

InChI

InChI=1S/C23H29N3O2/c1-2-3-10-28-21(27)8-9-26-13-19-20(14-26)23(25)18-12-16-7-5-4-6-15(16)11-17(18)22(19)24/h4-7H,2-3,8-14,24-25H2,1H3

InChIKey

ORXYTOSWUNEFNK-UHFFFAOYSA-N

Compound name

butyl 3-(4,11-diamino-1,3,5,10-tetrahydronaphtho[2,3-f]isoindol-2-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 379.22598 Da
Monoisotopic Mass: 3.0
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]+	380.233256	193.2
[M+Na]+	402.215198	198.7
[M-H]-	378.218704	196.3
[M+NH4]+	397.259803	207.7
[M+K]+	418.189138	192.5
[M+H-H2O]+	362.223240	184.7
[M+HCOO]-	424.224181	208.9
[M+CH3COO]-	438.239831	227.8
[M+Na-2H]-	400.200646	193.0
[M]+	379.22543142	192.6
[M]-	379.22652858	192.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.