PubChemLite - Schembl6697203 (C26H26ClN3O4)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)Cl)CC#CCO

InChI

InChI=1S/C26H26ClN3O4/c27-21-6-3-19(4-7-21)16-28-26(33)23-18-30(9-1-2-12-31)24-8-5-20(15-22(24)25(23)32)17-29-10-13-34-14-11-29/h3-8,15,18,31H,9-14,16-17H2,(H,28,33)

InChIKey

VBWFJKMEEXWFJA-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-(4-hydroxybut-2-ynyl)-6-(morpholin-4-ylmethyl)-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]+	480.16848	215.3
[M+Na]+	502.15042	223.3
[M-H]-	478.15392	217.4
[M+NH4]+	497.19502	218.1
[M+K]+	518.12436	213.1
[M+H-H2O]+	462.15846	197.9
[M+HCOO]-	524.15940	218.7
[M+CH3COO]-	538.17505	219.3
[M+Na-2H]-	500.13587	213.7
[M]+	479.16065	210.1
[M]-	479.16175	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.16848

215.3

[M+Na]+

502.15042

223.3

[M-H]-

478.15392

217.4

[M+NH4]+

497.19502

218.1

[M+K]+

518.12436

213.1

[M+H-H2O]+

462.15846

197.9

[M+HCOO]-

524.15940

218.7

[M+CH3COO]-

538.17505

219.3

[M+Na-2H]-

500.13587

213.7

[M]+

479.16065

210.1

[M]-

479.16175

210.1

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

Schembl6697203

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe