PubChemLite - Chembl516548 (C26H28N4O7)

Structural Information

Molecular Formula

SMILES

CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C26H28N4O7/c1-26(2,3)29-14-18(25(32)33)24(31)17-11-21(30(34)35)20(12-19(17)29)28-8-6-27(7-9-28)13-16-4-5-22-23(10-16)37-15-36-22/h4-5,10-12,14H,6-9,13,15H2,1-3H3,(H,32,33)

InChIKey

FCEDNGYTLMYHBA-UHFFFAOYSA-N

Compound name

7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-tert-butyl-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]+	509.20308	221.1
[M+Na]+	531.18502	224.2
[M-H]-	507.18852	228.4
[M+NH4]+	526.22962	221.9
[M+K]+	547.15896	218.0
[M+H-H2O]+	491.19306	214.5
[M+HCOO]-	553.19400	228.3
[M+CH3COO]-	567.20965	237.3
[M+Na-2H]-	529.17047	223.9
[M]+	508.19525	220.1
[M]-	508.19635	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.20308

221.1

[M+Na]+

531.18502

224.2

[M-H]-

507.18852

228.4

[M+NH4]+

526.22962

221.9

[M+K]+

547.15896

218.0

[M+H-H2O]+

491.19306

214.5

[M+HCOO]-

553.19400

228.3

[M+CH3COO]-

567.20965

237.3

[M+Na-2H]-

529.17047

223.9

[M]+

508.19525

220.1

[M]-

508.19635

220.1

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

Chembl516548

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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