PubChemLite - Schembl6702174 (C26H28ClN3O3)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN1C=C(C(=O)C2=C1C=CC(=C2)C#CCO)C(=O)NCC3=CC=C(C=C3)Cl

InChI

InChI=1S/C26H28ClN3O3/c1-3-29(4-2)13-14-30-18-23(26(33)28-17-20-7-10-21(27)11-8-20)25(32)22-16-19(6-5-15-31)9-12-24(22)30/h7-12,16,18,31H,3-4,13-15,17H2,1-2H3,(H,28,33)

InChIKey

MHQQPYFHPQEJKX-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-6-(3-hydroxyprop-1-ynyl)-4-oxoquinoline-3-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]+	466.18920	217.1
[M+Na]+	488.17114	225.8
[M-H]-	464.17464	219.6
[M+NH4]+	483.21574	224.1
[M+K]+	504.14508	216.2
[M+H-H2O]+	448.17918	201.7
[M+HCOO]-	510.18012	226.7
[M+CH3COO]-	524.19577	242.2
[M+Na-2H]-	486.15659	215.0
[M]+	465.18137	216.4
[M]-	465.18247	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.18920

217.1

[M+Na]+

488.17114

225.8

[M-H]-

464.17464

219.6

[M+NH4]+

483.21574

224.1

[M+K]+

504.14508

216.2

[M+H-H2O]+

448.17918

201.7

[M+HCOO]-

510.18012

226.7

[M+CH3COO]-

524.19577

242.2

[M+Na-2H]-

486.15659

215.0

[M]+

465.18137

216.4

[M]-

465.18247

216.4

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

Schembl6702174

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe