PubChemLite - 2-(4-(2-furoyl)piperazin-1-yl)-3-nitro-5,12-dihydro-5-oxobenzothiazolo[3,2-a]-1,8-naphthyridine-6-carboxylic acid (C24H17N5O7S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=C(C=C3C(=O)C(=C4N(C3=N2)C5=CC=CC=C5S4)C(=O)O)[N+](=O)[O-])C(=O)C6=CC=CO6

InChI

InChI=1S/C24H17N5O7S/c30-19-13-12-15(29(34)35)21(26-7-9-27(10-8-26)22(31)16-5-3-11-36-16)25-20(13)28-14-4-1-2-6-17(14)37-23(28)18(19)24(32)33/h1-6,11-12H,7-10H2,(H,32,33)

InChIKey

QNJJKDDJDQMFKT-UHFFFAOYSA-N

Compound name

2-[4-(furan-2-carbonyl)piperazin-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]+	520.09212	212.5
[M+Na]+	542.07406	218.9
[M-H]-	518.07756	221.1
[M+NH4]+	537.11866	216.2
[M+K]+	558.04800	211.3
[M+H-H2O]+	502.08210	208.2
[M+HCOO]-	564.08304	221.4
[M+CH3COO]-	578.09869	233.7
[M+Na-2H]-	540.05951	215.5
[M]+	519.08429	216.0
[M]-	519.08539	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.09212

212.5

[M+Na]+

542.07406

218.9

[M-H]-

518.07756

221.1

[M+NH4]+

537.11866

216.2

[M+K]+

558.04800

211.3

[M+H-H2O]+

502.08210

208.2

[M+HCOO]-

564.08304

221.4

[M+CH3COO]-

578.09869

233.7

[M+Na-2H]-

540.05951

215.5

[M]+

519.08429

216.0

[M]-

519.08539

216.0

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

2-(4-(2-furoyl)piperazin-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