PubChemLite - 1-tert-butyl-7-[3-(diethylcarbamoyl)-1-piperidyl]-6-nitro-4-oxo-quinoline-3-carboxylic acid (C24H32N4O6)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)C1CCCN(C1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C(C)(C)C)[N+](=O)[O-]

InChI

InChI=1S/C24H32N4O6/c1-6-25(7-2)22(30)15-9-8-10-26(13-15)19-12-18-16(11-20(19)28(33)34)21(29)17(23(31)32)14-27(18)24(3,4)5/h11-12,14-15H,6-10,13H2,1-5H3,(H,31,32)

InChIKey

DHLDJNLQHZPGSZ-UHFFFAOYSA-N

Compound name

1-tert-butyl-7-[3-(diethylcarbamoyl)piperidin-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]+	473.23946	210.1
[M+Na]+	495.22140	212.4
[M-H]-	471.22490	214.2
[M+NH4]+	490.26600	214.9
[M+K]+	511.19534	206.1
[M+H-H2O]+	455.22944	205.0
[M+HCOO]-	517.23038	222.2
[M+CH3COO]-	531.24603	236.9
[M+Na-2H]-	493.20685	211.3
[M]+	472.23163	209.1
[M]-	472.23273	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.23946

210.1

[M+Na]+

495.22140

212.4

[M-H]-

471.22490

214.2

[M+NH4]+

490.26600

214.9

[M+K]+

511.19534

206.1

[M+H-H2O]+

455.22944

205.0

[M+HCOO]-

517.23038

222.2

[M+CH3COO]-

531.24603

236.9

[M+Na-2H]-

493.20685

211.3

[M]+

472.23163

209.1

[M]-

472.23273

209.1

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-[3-(diethylcarbamoyl)-1-piperidyl]-6-nitro-4-oxo-quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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