CID 42548

Sitamaquine

Structural Information

Molecular Formula

C₂₁H₃₃N₃O

SMILES

CCN(CC)CCCCCCNC1=CC(=CC2=C(C=CN=C12)C)OC

InChI

InChI=1S/C21H33N3O/c1-5-24(6-2)14-10-8-7-9-12-22-20-16-18(25-4)15-19-17(3)11-13-23-21(19)20/h11,13,15-16,22H,5-10,12,14H2,1-4H3

InChIKey

RVAKDGYPIVSYEU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 238
References: 395
Patents: 343.26236 Da
Monoisotopic Mass: 4.7
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	188.9
[M+Na]+	366.25158	193.5
[M-H]-	342.25508	192.2
[M+NH4]+	361.29618	202.5
[M+K]+	382.22552	189.7
[M+H-H2O]+	326.25962	179.2
[M+HCOO]-	388.26056	210.6
[M+CH3COO]-	402.27621	226.1
[M+Na-2H]-	364.23703	191.7
[M]+	343.26181	194.6
[M]-	343.26291	194.6

Literature stripe

literature stripe

Patent stripe

patents stripe