PubChemLite - 2-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-3-nitro-5,12-dihydro-5-oxobenzothiazolo[3,2-a]-1,8-naphthyridine-6-carboxylic acid (C26H19ClN4O6S)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1(C2=CC=C(C=C2)Cl)O)C3=C(C=C4C(=O)C(=C5N(C4=N3)C6=CC=CC=C6S5)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C26H19ClN4O6S/c27-15-7-5-14(6-8-15)26(35)9-11-29(12-10-26)23-18(31(36)37)13-16-21(32)20(25(33)34)24-30(22(16)28-23)17-3-1-2-4-19(17)38-24/h1-8,13,35H,9-12H2,(H,33,34)

InChIKey

KTQOICAVDQYLQR-UHFFFAOYSA-N

Compound name

2-[4-(4-chlorophenyl)-4-hydroxypiperidin-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]+	551.07868	219.0
[M+Na]+	573.06062	226.4
[M-H]-	549.06412	225.5
[M+NH4]+	568.10522	224.5
[M+K]+	589.03456	215.9
[M+H-H2O]+	533.06866	213.4
[M+HCOO]-	595.06960	222.9
[M+CH3COO]-	609.08525	236.6
[M+Na-2H]-	571.04607	224.6
[M]+	550.07085	222.9
[M]-	550.07195	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.07868

219.0

[M+Na]+

573.06062

226.4

[M-H]-

549.06412

225.5

[M+NH4]+

568.10522

224.5

[M+K]+

589.03456

215.9

[M+H-H2O]+

533.06866

213.4

[M+HCOO]-

595.06960

222.9

[M+CH3COO]-

609.08525

236.6

[M+Na-2H]-

571.04607

224.6

[M]+

550.07085

222.9

[M]-

550.07195

222.9

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

2-(4-(4-chlorophenyl)-4-hydroxypiperidin-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