PubChemLite - Schembl6686450 (C26H22FN3O8S)

Structural Information

Molecular Formula

SMILES

COC(=O)C(=O)CC(=O)C1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4=C(C=CC(=C4)F)N(C3=O)CCC5CC5)O

InChI

InChI=1S/C26H22FN3O8S/c1-38-26(35)20(32)12-19(31)14-4-6-17-21(10-14)39(36,37)29-24(28-17)22-23(33)16-11-15(27)5-7-18(16)30(25(22)34)9-8-13-2-3-13/h4-7,10-11,13,33H,2-3,8-9,12H2,1H3,(H,28,29)

InChIKey

PBZJPWNLLZAUEZ-UHFFFAOYSA-N

Compound name

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

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]+	556.11843	226.5
[M+Na]+	578.10037	235.1
[M-H]-	554.10387	229.7
[M+NH4]+	573.14497	224.8
[M+K]+	594.07431	228.3
[M+H-H2O]+	538.10841	217.2
[M+HCOO]-	600.10935	230.8
[M+CH3COO]-	614.12500	247.6
[M+Na-2H]-	576.08582	225.2
[M]+	555.11060	234.6
[M]-	555.11170	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.11843

226.5

[M+Na]+

578.10037

235.1

[M-H]-

554.10387

229.7

[M+NH4]+

573.14497

224.8

[M+K]+

594.07431

228.3

[M+H-H2O]+

538.10841

217.2

[M+HCOO]-

600.10935

230.8

[M+CH3COO]-

614.12500

247.6

[M+Na-2H]-

576.08582

225.2

[M]+

555.11060

234.6

[M]-

555.11170

234.6

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

Schembl6686450

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe