PubChemLite - 2-(4-((benzo[d][1,3]dioxol-6-yl)methyl)piperazin-1-yl)-3-nitro-5,12-dihydro-5-oxobenzothiazolo[3,2-a]-1,8-naphthyridine-6-carboxylic acid (C27H21N5O7S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=C(C=C5C(=O)C(=C6N(C5=N4)C7=CC=CC=C7S6)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C27H21N5O7S/c33-23-16-12-18(32(36)37)25(28-24(16)31-17-3-1-2-4-21(17)40-26(31)22(23)27(34)35)30-9-7-29(8-10-30)13-15-5-6-19-20(11-15)39-14-38-19/h1-6,11-12H,7-10,13-14H2,(H,34,35)

InChIKey

WINZPUPIWFKHFV-UHFFFAOYSA-N

Compound name

2-[4-(1,3-benzodioxol-5-ylmethyl)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]+	560.12343	219.5
[M+Na]+	582.10537	225.5
[M-H]-	558.10887	228.8
[M+NH4]+	577.14997	221.1
[M+K]+	598.07931	218.5
[M+H-H2O]+	542.11341	214.5
[M+HCOO]-	604.11435	225.4
[M+CH3COO]-	618.13000	243.1
[M+Na-2H]-	580.09082	222.8
[M]+	559.11560	223.4
[M]-	559.11670	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.12343

219.5

[M+Na]+

582.10537

225.5

[M-H]-

558.10887

228.8

[M+NH4]+

577.14997

221.1

[M+K]+

598.07931

218.5

[M+H-H2O]+

542.11341

214.5

[M+HCOO]-

604.11435

225.4

[M+CH3COO]-

618.13000

243.1

[M+Na-2H]-

580.09082

222.8

[M]+

559.11560

223.4

[M]-

559.11670

223.4

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

2-(4-((benzo[d][1,3]dioxol-6-yl)methyl)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