PubChemLite - Schembl6795771 (C28H30ClN3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H30ClN3O4/c1-31-19-25(28(35)30-17-20-6-8-23(29)9-7-20)27(34)24-16-21(18-32-10-13-36-14-11-32)15-22(26(24)31)5-3-2-4-12-33/h6-9,15-16,19,33H,2,4,10-14,17-18H2,1H3,(H,30,35)

InChIKey

FNALQGUDHPRRGW-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-8-(5-hydroxypent-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]+	508.19975	223.6
[M+Na]+	530.18169	231.5
[M-H]-	506.18519	225.8
[M+NH4]+	525.22629	225.6
[M+K]+	546.15563	221.2
[M+H-H2O]+	490.18973	206.1
[M+HCOO]-	552.19067	226.3
[M+CH3COO]-	566.20632	227.1
[M+Na-2H]-	528.16714	220.4
[M]+	507.19192	219.3
[M]-	507.19302	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.19975

223.6

[M+Na]+

530.18169

231.5

[M-H]-

506.18519

225.8

[M+NH4]+

525.22629

225.6

[M+K]+

546.15563

221.2

[M+H-H2O]+

490.18973

206.1

[M+HCOO]-

552.19067

226.3

[M+CH3COO]-

566.20632

227.1

[M+Na-2H]-

528.16714

220.4

[M]+

507.19192

219.3

[M]-

507.19302

219.3

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

Schembl6795771

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe