PubChemLite - 1-cyclopropyl-7-(6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl)-6-nitro-4-oxo-1,8-naphthyridine-3-carboxylic acid (C23H22N4O7)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2CN(CCC2=C1)C3=C(C=C4C(=O)C(=CN(C4=N3)C5CC5)C(=O)O)[N+](=O)[O-])OC

InChI

InChI=1S/C23H22N4O7/c1-33-18-7-12-5-6-25(10-13(12)8-19(18)34-2)22-17(27(31)32)9-15-20(28)16(23(29)30)11-26(14-3-4-14)21(15)24-22/h7-9,11,14H,3-6,10H2,1-2H3,(H,29,30)

InChIKey

BIJAWCNFIOCOSR-UHFFFAOYSA-N

Compound name

1-cyclopropyl-7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-nitro-4-oxo-1,8-naphthyridine-3-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]+	467.15611	211.5
[M+Na]+	489.13805	218.8
[M-H]-	465.14155	217.7
[M+NH4]+	484.18265	211.0
[M+K]+	505.11199	208.3
[M+H-H2O]+	449.14609	204.8
[M+HCOO]-	511.14703	224.2
[M+CH3COO]-	525.16268	232.0
[M+Na-2H]-	487.12350	214.6
[M]+	466.14828	214.5
[M]-	466.14938	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.15611

211.5

[M+Na]+

489.13805

218.8

[M-H]-

465.14155

217.7

[M+NH4]+

484.18265

211.0

[M+K]+

505.11199

208.3

[M+H-H2O]+

449.14609

204.8

[M+HCOO]-

511.14703

224.2

[M+CH3COO]-

525.16268

232.0

[M+Na-2H]-

487.12350

214.6

[M]+

466.14828

214.5

[M]-

466.14938

214.5

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

1-cyclopropyl-7-(6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl)-6-nitro-4-oxo-1,8-naphthyridine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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