PubChemLite - Schembl6794640 (C26H26ClN3O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=CC(=CC(=C21)C#CCO)CN3CCOCC3)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C26H26ClN3O4/c1-29-17-23(26(33)28-15-18-4-6-21(27)7-5-18)25(32)22-14-19(16-30-8-11-34-12-9-30)13-20(24(22)29)3-2-10-31/h4-7,13-14,17,31H,8-12,15-16H2,1H3,(H,28,33)

InChIKey

VSWHIJKJQVVFJA-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-8-(3-hydroxyprop-1-ynyl)-1-methyl-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	216.4
[M+Na]+	502.15042	225.1
[M-H]-	478.15392	218.9
[M+NH4]+	497.19502	219.4
[M+K]+	518.12436	215.2
[M+H-H2O]+	462.15846	199.2
[M+HCOO]-	524.15940	219.7
[M+CH3COO]-	538.17505	220.7
[M+Na-2H]-	500.13587	214.0
[M]+	479.16065	211.5
[M]-	479.16175	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.16848

216.4

[M+Na]+

502.15042

225.1

[M-H]-

478.15392

218.9

[M+NH4]+

497.19502

219.4

[M+K]+

518.12436

215.2

[M+H-H2O]+

462.15846

199.2

[M+HCOO]-

524.15940

219.7

[M+CH3COO]-

538.17505

220.7

[M+Na-2H]-

500.13587

214.0

[M]+

479.16065

211.5

[M]-

479.16175

211.5

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

Schembl6794640

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe