PubChemLite - Chembl463818 (C22H20N4O7)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)C(=O)C5=CC=CO5)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C22H20N4O7/c27-20-14-10-18(26(31)32)17(11-16(14)25(13-3-4-13)12-15(20)22(29)30)23-5-7-24(8-6-23)21(28)19-2-1-9-33-19/h1-2,9-13H,3-8H2,(H,29,30)

InChIKey

RKBNGHHSCLWXHV-UHFFFAOYSA-N

Compound name

1-cyclopropyl-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]+	453.14048	200.5
[M+Na]+	475.12242	206.9
[M-H]-	451.12592	210.1
[M+NH4]+	470.16702	199.7
[M+K]+	491.09636	197.7
[M+H-H2O]+	435.13046	195.1
[M+HCOO]-	497.13140	214.7
[M+CH3COO]-	511.14705	224.7
[M+Na-2H]-	473.10787	202.1
[M]+	452.13265	201.5
[M]-	452.13375	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.14048

200.5

[M+Na]+

475.12242

206.9

[M-H]-

451.12592

210.1

[M+NH4]+

470.16702

199.7

[M+K]+

491.09636

197.7

[M+H-H2O]+

435.13046

195.1

[M+HCOO]-

497.13140

214.7

[M+CH3COO]-

511.14705

224.7

[M+Na-2H]-

473.10787

202.1

[M]+

452.13265

201.5

[M]-

452.13375

201.5

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

Chembl463818

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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