PubChemLite - Schembl6680404 (C26H22FN5O5S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=NC(=CS1)C2=CC3=C(C=C2)NC(=NS3(=O)=O)C4=C(C5=C(C=CC(=C5)F)N(C4=O)CCC6CC6)O

InChI

InChI=1S/C26H22FN5O5S2/c1-13(33)28-26-30-19(12-38-26)15-4-6-18-21(10-15)39(36,37)31-24(29-18)22-23(34)17-11-16(27)5-7-20(17)32(25(22)35)9-8-14-2-3-14/h4-7,10-12,14,34H,2-3,8-9H2,1H3,(H,29,31)(H,28,30,33)

InChIKey

NFWWPVIOKIBUHA-UHFFFAOYSA-N

Compound name

N-[4-[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]-1,3-thiazol-2-yl]acetamide

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]+	568.11188	222.5
[M+Na]+	590.09382	234.3
[M-H]-	566.09732	228.1
[M+NH4]+	585.13842	222.0
[M+K]+	606.06776	224.0
[M+H-H2O]+	550.10186	215.3
[M+HCOO]-	612.10280	227.2
[M+CH3COO]-	626.11845	227.9
[M+Na-2H]-	588.07927	223.2
[M]+	567.10405	230.2
[M]-	567.10515	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.11188

222.5

[M+Na]+

590.09382

234.3

[M-H]-

566.09732

228.1

[M+NH4]+

585.13842

222.0

[M+K]+

606.06776

224.0

[M+H-H2O]+

550.10186

215.3

[M+HCOO]-

612.10280

227.2

[M+CH3COO]-

626.11845

227.9

[M+Na-2H]-

588.07927

223.2

[M]+

567.10405

230.2

[M]-

567.10515

230.2

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

Schembl6680404

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe