PubChemLite - Chembl227499 (C30H27ClN4O)

Structural Information

Molecular Formula

SMILES

C1C2CC3CC1CC(C2)(C3)C4=CC(=NC5=CC=CC=C54)C(=O)N/N=C/C6=C7C=CC(=CC7=NC=C6)Cl

InChI

InChI=1S/C30H27ClN4O/c31-22-5-6-23-21(7-8-32-27(23)12-22)17-33-35-29(36)28-13-25(24-3-1-2-4-26(24)34-28)30-14-18-9-19(15-30)11-20(10-18)16-30/h1-8,12-13,17-20H,9-11,14-16H2,(H,35,36)/b33-17+

InChIKey

LCCZNGNQQLQEBP-ATZGPIRCSA-N

Compound name

4-(1-adamantyl)-N-[(E)-(7-chloroquinolin-4-yl)methylideneamino]quinoline-2-carboxamide

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]+	495.19463	199.5
[M+Na]+	517.17657	201.2
[M-H]-	493.18007	199.7
[M+NH4]+	512.22117	211.7
[M+K]+	533.15051	193.6
[M+H-H2O]+	477.18461	183.3
[M+HCOO]-	539.18555	199.7
[M+CH3COO]-	553.20120	203.1
[M+Na-2H]-	515.16202	209.9
[M]+	494.18680	201.6
[M]-	494.18790	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.19463

199.5

[M+Na]+

517.17657

201.2

[M-H]-

493.18007

199.7

[M+NH4]+

512.22117

211.7

[M+K]+

533.15051

193.6

[M+H-H2O]+

477.18461

183.3

[M+HCOO]-

539.18555

199.7

[M+CH3COO]-

553.20120

203.1

[M+Na-2H]-

515.16202

209.9

[M]+

494.18680

201.6

[M]-

494.18790

201.6

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

Chembl227499

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe