PubChemLite - Chembl221230 (C38H61N9O)

Structural Information

Molecular Formula

SMILES

C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCNCCN(CCCNCC3)CC4=C5C=CC=NC5=C(C=C4)O

InChI

InChI=1S/C38H61N9O/c48-37-12-11-35(36-6-1-18-44-38(36)37)32-47-26-5-17-42-22-28-46(25-4-16-43-23-29-47)31-34-9-7-33(8-10-34)30-45-24-3-15-40-20-19-39-13-2-14-41-21-27-45/h1,6-12,18,39-43,48H,2-5,13-17,19-32H2

InChIKey

AAKOKTIJLYZXOB-UHFFFAOYSA-N

Compound name

5-[[8-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]quinolin-8-ol

Related CIDs

2D Structure

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]+	660.50718	237.1
[M+Na]+	682.48912	228.7
[M-H]-	658.49262	224.8
[M+NH4]+	677.53372	215.5
[M+K]+	698.46306	218.2
[M+H-H2O]+	642.49716	225.6
[M+HCOO]-	704.49810	220.5
[M+CH3COO]-	718.51375	227.9
[M+Na-2H]-	680.47457	228.7
[M]+	659.49935	207.3
[M]-	659.50045	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

660.50718

237.1

[M+Na]+

682.48912

228.7

[M-H]-

658.49262

224.8

[M+NH4]+

677.53372

215.5

[M+K]+

698.46306

218.2

[M+H-H2O]+

642.49716

225.6

[M+HCOO]-

704.49810

220.5

[M+CH3COO]-

718.51375

227.9

[M+Na-2H]-

680.47457

228.7

[M]+

659.49935

207.3

[M]-

659.50045

207.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl221230

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe