PubChemLite - 2-(6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl)-3-nitro-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylic acid (C26H20N4O7S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2CN(CCC2=C1)C3=C(C=C4C(=O)C(=C5N(C4=N3)C6=CC=CC=C6S5)C(=O)O)[N+](=O)[O-])OC

InChI

InChI=1S/C26H20N4O7S/c1-36-18-9-13-7-8-28(12-14(13)10-19(18)37-2)24-17(30(34)35)11-15-22(31)21(26(32)33)25-29(23(15)27-24)16-5-3-4-6-20(16)38-25/h3-6,9-11H,7-8,12H2,1-2H3,(H,32,33)

InChIKey

YCERCNLEIBJSDD-UHFFFAOYSA-N

Compound name

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-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]+	533.11258	219.6
[M+Na]+	555.09452	226.6
[M-H]-	531.09802	225.5
[M+NH4]+	550.13912	224.6
[M+K]+	571.06846	217.7
[M+H-H2O]+	515.10256	213.3
[M+HCOO]-	577.10350	228.6
[M+CH3COO]-	591.11915	240.7
[M+Na-2H]-	553.07997	225.4
[M]+	532.10475	226.0
[M]-	532.10585	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.11258

219.6

[M+Na]+

555.09452

226.6

[M-H]-

531.09802

225.5

[M+NH4]+

550.13912

224.6

[M+K]+

571.06846

217.7

[M+H-H2O]+

515.10256

213.3

[M+HCOO]-

577.10350

228.6

[M+CH3COO]-

591.11915

240.7

[M+Na-2H]-

553.07997

225.4

[M]+

532.10475

226.0

[M]-

532.10585

226.0

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

2-(6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl)-3-nitro-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe