PubChemLite - Schembl6800121 (C29H32ClN3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H32ClN3O5/c1-32-17-26(29(37)31-15-20-5-7-24(30)8-6-20)28(36)25-14-22(16-33-9-11-38-12-10-33)13-23(27(25)32)4-2-3-21(18-34)19-35/h5-8,13-14,17,21,34-35H,3,9-12,15-16,18-19H2,1H3,(H,31,37)

InChIKey

QOZAPTVTTIRFKC-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-8-[5-hydroxy-4-(hydroxymethyl)pent-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]+	538.21034	229.4
[M+Na]+	560.19228	235.7
[M-H]-	536.19578	230.3
[M+NH4]+	555.23688	229.4
[M+K]+	576.16622	226.4
[M+H-H2O]+	520.20032	212.3
[M+HCOO]-	582.20126	229.8
[M+CH3COO]-	596.21691	247.1
[M+Na-2H]-	558.17773	224.7
[M]+	537.20251	224.7
[M]-	537.20361	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.21034

229.4

[M+Na]+

560.19228

235.7

[M-H]-

536.19578

230.3

[M+NH4]+

555.23688

229.4

[M+K]+

576.16622

226.4

[M+H-H2O]+

520.20032

212.3

[M+HCOO]-

582.20126

229.8

[M+CH3COO]-

596.21691

247.1

[M+Na-2H]-

558.17773

224.7

[M]+

537.20251

224.7

[M]-

537.20361

224.7

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

Schembl6800121

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe