PubChemLite - 1-tert-butyl-7-(6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl)-6-nitro-4-oxo-1,8-naphthyridine-3-carboxylic acid (C24H26N4O7)

Structural Information

Molecular Formula

SMILES

CC(C)(C)N1C=C(C(=O)C2=CC(=C(N=C21)N3CCC4=CC(=C(C=C4C3)OC)OC)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C24H26N4O7/c1-24(2,3)27-12-16(23(30)31)20(29)15-10-17(28(32)33)22(25-21(15)27)26-7-6-13-8-18(34-4)19(35-5)9-14(13)11-26/h8-10,12H,6-7,11H2,1-5H3,(H,30,31)

InChIKey

NOWVOMODCCRBBY-UHFFFAOYSA-N

Compound name

1-tert-butyl-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]+	483.18743	215.2
[M+Na]+	505.16937	220.8
[M-H]-	481.17287	218.8
[M+NH4]+	500.21397	218.8
[M+K]+	521.14331	213.3
[M+H-H2O]+	465.17741	208.6
[M+HCOO]-	527.17835	225.7
[M+CH3COO]-	541.19400	234.8
[M+Na-2H]-	503.15482	220.2
[M]+	482.17960	217.4
[M]-	482.18070	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.18743

215.2

[M+Na]+

505.16937

220.8

[M-H]-

481.17287

218.8

[M+NH4]+

500.21397

218.8

[M+K]+

521.14331

213.3

[M+H-H2O]+

465.17741

208.6

[M+HCOO]-

527.17835

225.7

[M+CH3COO]-

541.19400

234.8

[M+Na-2H]-

503.15482

220.2

[M]+

482.17960

217.4

[M]-

482.18070

217.4

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

1-tert-butyl-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

Patent stripe