CID 16075555

Chembl221527

Structural Information

Molecular Formula

C₂₀H₃₁N₅O

SMILES

C1CNCCNCCCN(CCNC1)CC2=C3C=CC=NC3=C(C=C2)O

InChI

InChI=1S/C20H31N5O/c26-19-6-5-17(18-4-1-10-24-20(18)19)16-25-14-3-9-22-12-11-21-7-2-8-23-13-15-25/h1,4-6,10,21-23,26H,2-3,7-9,11-16H2

InChIKey

DOMZDICZCBHSNT-UHFFFAOYSA-N

Compound name

5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)quinolin-8-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 357.25287 Da
Monoisotopic Mass: 1.0
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]+	358.26015	187.8
[M+Na]+	380.24209	188.5
[M-H]-	356.24559	179.8
[M+NH4]+	375.28669	188.0
[M+K]+	396.21603	180.9
[M+H-H2O]+	340.25013	179.2
[M+HCOO]-	402.25107	189.3
[M+CH3COO]-	416.26672	189.7
[M+Na-2H]-	378.22754	187.9
[M]+	357.25232	170.3
[M]-	357.25342	170.3

Literature stripe

literature stripe

Patent stripe

patents stripe