PubChemLite - Schembl6698934 (C25H28ClN3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H28ClN3O5/c26-20-4-1-18(2-5-20)14-27-25(32)22-16-29(17-34-12-9-30)23-6-3-19(13-21(23)24(22)31)15-28-7-10-33-11-8-28/h1-6,13,16,30H,7-12,14-15,17H2,(H,27,32)

InChIKey

TWFLHYXCJWTFMJ-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-(2-hydroxyethoxymethyl)-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]+	486.17903	215.6
[M+Na]+	508.16097	220.2
[M-H]-	484.16447	221.4
[M+NH4]+	503.20557	219.0
[M+K]+	524.13491	214.8
[M+H-H2O]+	468.16901	203.5
[M+HCOO]-	530.16995	224.1
[M+CH3COO]-	544.18560	236.9
[M+Na-2H]-	506.14642	216.2
[M]+	485.17120	218.4
[M]-	485.17230	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.17903

215.6

[M+Na]+

508.16097

220.2

[M-H]-

484.16447

221.4

[M+NH4]+

503.20557

219.0

[M+K]+

524.13491

214.8

[M+H-H2O]+

468.16901

203.5

[M+HCOO]-

530.16995

224.1

[M+CH3COO]-

544.18560

236.9

[M+Na-2H]-

506.14642

216.2

[M]+

485.17120

218.4

[M]-

485.17230

218.4

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

Schembl6698934

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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