PubChemLite - Chembl465033 (C23H24N4O7)

Structural Information

Molecular Formula

SMILES

CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=O)C4=CC=CO4)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C23H24N4O7/c1-23(2,3)26-13-15(22(30)31)20(28)14-11-18(27(32)33)17(12-16(14)26)24-6-8-25(9-7-24)21(29)19-5-4-10-34-19/h4-5,10-13H,6-9H2,1-3H3,(H,30,31)

InChIKey

CWJHJZNSRNLRTB-UHFFFAOYSA-N

Compound name

1-tert-butyl-7-[4-(furan-2-carbonyl)piperazin-1-yl]-6-nitro-4-oxoquinoline-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]+	469.17178	207.6
[M+Na]+	491.15372	212.2
[M-H]-	467.15722	214.6
[M+NH4]+	486.19832	210.7
[M+K]+	507.12766	205.6
[M+H-H2O]+	451.16176	202.0
[M+HCOO]-	513.16270	219.7
[M+CH3COO]-	527.17835	227.0
[M+Na-2H]-	489.13917	210.7
[M]+	468.16395	207.5
[M]-	468.16505	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.17178

207.6

[M+Na]+

491.15372

212.2

[M-H]-

467.15722

214.6

[M+NH4]+

486.19832

210.7

[M+K]+

507.12766

205.6

[M+H-H2O]+

451.16176

202.0

[M+HCOO]-

513.16270

219.7

[M+CH3COO]-

527.17835

227.0

[M+Na-2H]-

489.13917

210.7

[M]+

468.16395

207.5

[M]-

468.16505

207.5

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

Chembl465033

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe