PubChemLite - Chembl451107 (C31H22F3N5O7)

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)C6=CC=C(C=C6)F)[N+](=O)[O-]

InChI

InChI=1S/C31H22F3N5O7/c1-16-26(28(35-46-16)27-21(33)3-2-4-22(27)34)30(41)37-11-9-36(10-12-37)24-14-23-19(13-25(24)39(44)45)29(40)20(31(42)43)15-38(23)18-7-5-17(32)6-8-18/h2-8,13-15H,9-12H2,1H3,(H,42,43)

InChIKey

UBPWIAGZGAZLMX-UHFFFAOYSA-N

Compound name

7-[4-[3-(2,6-difluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-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]+	634.15444	248.1
[M+Na]+	656.13638	253.7
[M-H]-	632.13988	256.5
[M+NH4]+	651.18098	242.1
[M+K]+	672.11032	243.4
[M+H-H2O]+	616.14442	235.1
[M+HCOO]-	678.14536	255.4
[M+CH3COO]-	692.16101	259.9
[M+Na-2H]-	654.12183	244.3
[M]+	633.14661	245.2
[M]-	633.14771	245.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

634.15444

248.1

[M+Na]+

656.13638

253.7

[M-H]-

632.13988

256.5

[M+NH4]+

651.18098

242.1

[M+K]+

672.11032

243.4

[M+H-H2O]+

616.14442

235.1

[M+HCOO]-

678.14536

255.4

[M+CH3COO]-

692.16101

259.9

[M+Na-2H]-

654.12183

244.3

[M]+

633.14661

245.2

[M]-

633.14771

245.2

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

Chembl451107

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe