CID 456583

Nsc 305838

Structural Information

Molecular Formula

C₂₁H₃₃N₃O

SMILES

CCC(C)NCCCCCCNC1=CC(=CC2=C(C=CN=C12)C)OC

InChI

InChI=1S/C21H33N3O/c1-5-17(3)22-11-8-6-7-9-12-23-20-15-18(25-4)14-19-16(2)10-13-24-21(19)20/h10,13-15,17,22-23H,5-9,11-12H2,1-4H3

InChIKey

LHFMIPIEPGZETP-UHFFFAOYSA-N

Compound name

N'-butan-2-yl-N-(6-methoxy-4-methylquinolin-8-yl)hexane-1,6-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 343.26236 Da
Monoisotopic Mass: 4.8
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]+	344.26964	188.7
[M+Na]+	366.25158	192.8
[M-H]-	342.25508	190.6
[M+NH4]+	361.29618	201.6
[M+K]+	382.22552	188.2
[M+H-H2O]+	326.25962	179.4
[M+HCOO]-	388.26056	208.9
[M+CH3COO]-	402.27621	223.6
[M+Na-2H]-	364.23703	191.1
[M]+	343.26181	192.5
[M]-	343.26291	192.5

Literature stripe

literature stripe

Patent stripe

patents stripe