PubChemLite - Chembl220814 (C30H38N6O2)

Structural Information

Molecular Formula

SMILES

C1CNCCN(CCCN(CCNC1)CC2=C3C=CC=NC3=C(C=C2)O)CC4=C5C=CC=NC5=C(C=C4)O

InChI

InChI=1S/C30H38N6O2/c37-27-9-7-23(25-5-1-13-33-29(25)27)21-35-17-4-18-36(20-16-32-12-3-11-31-15-19-35)22-24-8-10-28(38)30-26(24)6-2-14-34-30/h1-2,5-10,13-14,31-32,37-38H,3-4,11-12,15-22H2

InChIKey

YOPMGSIGGFDHPL-UHFFFAOYSA-N

Compound name

5-[[11-[(8-hydroxyquinolin-5-yl)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]+	515.31288	223.1
[M+Na]+	537.29482	224.6
[M-H]-	513.29832	218.3
[M+NH4]+	532.33942	216.1
[M+K]+	553.26876	214.4
[M+H-H2O]+	497.30286	211.3
[M+HCOO]-	559.30380	221.7
[M+CH3COO]-	573.31945	222.5
[M+Na-2H]-	535.28027	222.6
[M]+	514.30505	209.0
[M]-	514.30615	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.31288

223.1

[M+Na]+

537.29482

224.6

[M-H]-

513.29832

218.3

[M+NH4]+

532.33942

216.1

[M+K]+

553.26876

214.4

[M+H-H2O]+

497.30286

211.3

[M+HCOO]-

559.30380

221.7

[M+CH3COO]-

573.31945

222.5

[M+Na-2H]-

535.28027

222.6

[M]+

514.30505

209.0

[M]-

514.30615

209.0

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

Chembl220814

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe