PubChemLite - Chembl4218634 (C25H28ClN5O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC2CN(C(=O)O2)CCNC3=C4C=CC(=CC4=NC=C3)Cl)C5=CC=CC=C5

InChI

InChI=1S/C25H28ClN5O2/c26-19-6-7-22-23(8-9-27-24(22)16-19)28-10-11-31-18-21(33-25(31)32)17-29-12-14-30(15-13-29)20-4-2-1-3-5-20/h1-9,16,21H,10-15,17-18H2,(H,27,28)

InChIKey

QGQOALPKBAGRKT-UHFFFAOYSA-N

Compound name

3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one

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]+	466.20043	214.5
[M+Na]+	488.18237	219.1
[M-H]-	464.18587	221.5
[M+NH4]+	483.22697	217.9
[M+K]+	504.15631	211.6
[M+H-H2O]+	448.19041	200.1
[M+HCOO]-	510.19135	221.0
[M+CH3COO]-	524.20700	219.8
[M+Na-2H]-	486.16782	212.5
[M]+	465.19260	212.3
[M]-	465.19370	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.20043

214.5

[M+Na]+

488.18237

219.1

[M-H]-

464.18587

221.5

[M+NH4]+

483.22697

217.9

[M+K]+

504.15631

211.6

[M+H-H2O]+

448.19041

200.1

[M+HCOO]-

510.19135

221.0

[M+CH3COO]-

524.20700

219.8

[M+Na-2H]-

486.16782

212.5

[M]+

465.19260

212.3

[M]-

465.19370

212.3

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

Chembl4218634

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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