PubChemLite - 1-tert-butyl-7-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-6-nitro-4-oxo-quinoline-3-carboxylic acid (C25H26ClN3O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCC(CC3)(C4=CC=C(C=C4)Cl)O)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C25H26ClN3O6/c1-24(2,3)28-14-18(23(31)32)22(30)17-12-21(29(34)35)20(13-19(17)28)27-10-8-25(33,9-11-27)15-4-6-16(26)7-5-15/h4-7,12-14,33H,8-11H2,1-3H3,(H,31,32)

InChIKey

DSJZXEQBKASKIW-UHFFFAOYSA-N

Compound name

1-tert-butyl-7-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylic acid

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]+	500.15828	215.3
[M+Na]+	522.14022	220.3
[M-H]-	498.14372	220.4
[M+NH4]+	517.18482	220.5
[M+K]+	538.11416	211.2
[M+H-H2O]+	482.14826	210.1
[M+HCOO]-	544.14920	221.3
[M+CH3COO]-	558.16485	230.6
[M+Na-2H]-	520.12567	218.9
[M]+	499.15045	214.5
[M]-	499.15155	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.15828

215.3

[M+Na]+

522.14022

220.3

[M-H]-

498.14372

220.4

[M+NH4]+

517.18482

220.5

[M+K]+

538.11416

211.2

[M+H-H2O]+

482.14826

210.1

[M+HCOO]-

544.14920

221.3

[M+CH3COO]-

558.16485

230.6

[M+Na-2H]-

520.12567

218.9

[M]+

499.15045

214.5

[M]-

499.15155

214.5

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

1-tert-butyl-7-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-6-nitro-4-oxo-quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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