PubChemLite - Chembl516998 (C23H16FN5O7)

Structural Information

Molecular Formula

SMILES

C1CN2C=C(N=C2CN1C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5=CC=C(C=C5)F)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C23H16FN5O7/c24-12-1-3-13(4-2-12)28-9-15(22(31)32)21(30)14-7-19(29(35)36)18(8-17(14)28)26-5-6-27-10-16(23(33)34)25-20(27)11-26/h1-4,7-10H,5-6,11H2,(H,31,32)(H,33,34)

InChIKey

OBSKTKRIERLRFS-UHFFFAOYSA-N

Compound name

7-(2-carboxy-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1-(4-fluorophenyl)-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]+	494.11064	208.5
[M+Na]+	516.09258	214.8
[M-H]-	492.09608	212.7
[M+NH4]+	511.13718	210.4
[M+K]+	532.06652	205.1
[M+H-H2O]+	476.10062	200.5
[M+HCOO]-	538.10156	219.6
[M+CH3COO]-	552.11721	231.3
[M+Na-2H]-	514.07803	211.3
[M]+	493.10281	207.0
[M]-	493.10391	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.11064

208.5

[M+Na]+

516.09258

214.8

[M-H]-

492.09608

212.7

[M+NH4]+

511.13718

210.4

[M+K]+

532.06652

205.1

[M+H-H2O]+

476.10062

200.5

[M+HCOO]-

538.10156

219.6

[M+CH3COO]-

552.11721

231.3

[M+Na-2H]-

514.07803

211.3

[M]+

493.10281

207.0

[M]-

493.10391

207.0

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

Chembl516998

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe