PubChemLite - 2-(3-(diethylcarbamoyl)piperidin-1-yl)-3-nitro-5,12-dihydro-5-oxobenzothiazolo[3,2-a]-1,8-naphthyridine-6-carboxylic acid (C25H25N5O6S)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)C1CCCN(C1)C2=C(C=C3C(=O)C(=C4N(C3=N2)C5=CC=CC=C5S4)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C25H25N5O6S/c1-3-27(4-2)23(32)14-8-7-11-28(13-14)22-17(30(35)36)12-15-20(31)19(25(33)34)24-29(21(15)26-22)16-9-5-6-10-18(16)37-24/h5-6,9-10,12,14H,3-4,7-8,11,13H2,1-2H3,(H,33,34)

InChIKey

BZQAUOMWYOTOJN-UHFFFAOYSA-N

Compound name

2-[3-(diethylcarbamoyl)piperidin-1-yl]-3-nitro-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-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]+	524.15978	216.5
[M+Na]+	546.14172	220.7
[M-H]-	522.14522	221.9
[M+NH4]+	541.18632	221.3
[M+K]+	562.11566	212.3
[M+H-H2O]+	506.14976	211.1
[M+HCOO]-	568.15070	225.9
[M+CH3COO]-	582.16635	242.5
[M+Na-2H]-	544.12717	220.1
[M]+	523.15195	219.9
[M]-	523.15305	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.15978

216.5

[M+Na]+

546.14172

220.7

[M-H]-

522.14522

221.9

[M+NH4]+

541.18632

221.3

[M+K]+

562.11566

212.3

[M+H-H2O]+

506.14976

211.1

[M+HCOO]-

568.15070

225.9

[M+CH3COO]-

582.16635

242.5

[M+Na-2H]-

544.12717

220.1

[M]+

523.15195

219.9

[M]-

523.15305

219.9

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

2-(3-(diethylcarbamoyl)piperidin-1-yl)-3-nitro-5,12-dihydro-5-oxobenzothiazolo[3,2-a]-1,8-naphthyridine-6-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe