PubChemLite - Chembl447020 (C28H23F2N5O7)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NO1)C2=C(C=CC=C2F)F)C(=O)N3CCN(CC3)C4=C(C=C5C(=C4)N(C=C(C5=O)C(=O)O)C6CC6)[N+](=O)[O-]

InChI

InChI=1S/C28H23F2N5O7/c1-14-23(25(31-42-14)24-18(29)3-2-4-19(24)30)27(37)33-9-7-32(8-10-33)21-12-20-16(11-22(21)35(40)41)26(36)17(28(38)39)13-34(20)15-5-6-15/h2-4,11-13,15H,5-10H2,1H3,(H,38,39)

InChIKey

WZZBFHGIZRSPBR-UHFFFAOYSA-N

Compound name

1-cyclopropyl-7-[4-[3-(2,6-difluorophenyl)-5-methyl-1,2-oxazole-4-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]+	580.16384	231.2
[M+Na]+	602.14578	238.2
[M-H]-	578.14928	240.3
[M+NH4]+	597.19038	224.1
[M+K]+	618.11972	226.8
[M+H-H2O]+	562.15382	222.4
[M+HCOO]-	624.15476	240.7
[M+CH3COO]-	638.17041	250.3
[M+Na-2H]-	600.13123	228.4
[M]+	579.15601	231.4
[M]-	579.15711	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.16384

231.2

[M+Na]+

602.14578

238.2

[M-H]-

578.14928

240.3

[M+NH4]+

597.19038

224.1

[M+K]+

618.11972

226.8

[M+H-H2O]+

562.15382

222.4

[M+HCOO]-

624.15476

240.7

[M+CH3COO]-

638.17041

250.3

[M+Na-2H]-

600.13123

228.4

[M]+

579.15601

231.4

[M]-

579.15711

231.4

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

Chembl447020

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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