PubChemLite - 2-(2-carboxy-5,6-dihydroimidazo[1,2-a]pyrazin-7(8h)-yl)-3-nitro-5,12-dihydro-5-oxobenzothiazolo[3,2-a]-1,8-naphthyridine-6-carboxylic acid (C22H14N6O7S)

Structural Information

Molecular Formula

SMILES

C1CN2C=C(N=C2CN1C3=C(C=C4C(=O)C(=C5N(C4=N3)C6=CC=CC=C6S5)C(=O)O)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C22H14N6O7S/c29-17-10-7-13(28(34)35)19(26-6-5-25-8-11(21(30)31)23-15(25)9-26)24-18(10)27-12-3-1-2-4-14(12)36-20(27)16(17)22(32)33/h1-4,7-8H,5-6,9H2,(H,30,31)(H,32,33)

InChIKey

PIFWMGAUGMIANJ-UHFFFAOYSA-N

Compound name

2-(2-carboxy-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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]+	507.07173	206.7
[M+Na]+	529.05367	214.4
[M-H]-	505.05717	210.9
[M+NH4]+	524.09827	211.6
[M+K]+	545.02761	205.5
[M+H-H2O]+	489.06171	203.4
[M+HCOO]-	551.06265	213.9
[M+CH3COO]-	565.07830	231.6
[M+Na-2H]-	527.03912	211.8
[M]+	506.06390	211.0
[M]-	506.06500	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.07173

206.7

[M+Na]+

529.05367

214.4

[M-H]-

505.05717

210.9

[M+NH4]+

524.09827

211.6

[M+K]+

545.02761

205.5

[M+H-H2O]+

489.06171

203.4

[M+HCOO]-

551.06265

213.9

[M+CH3COO]-

565.07830

231.6

[M+Na-2H]-

527.03912

211.8

[M]+

506.06390

211.0

[M]-

506.06500

211.0

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

2-(2-carboxy-5,6-dihydroimidazo[1,2-a]pyrazin-7(8h)-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

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