PubChemLite - Schembl6685089 (C25H23FN4O6S)

Structural Information

Molecular Formula

SMILES

C1CC1CCN2C3=C(C=C(C=C3)F)C(=C(C2=O)C4=NS(=O)(=O)C5=C(N4)C=CC(=C5)OC6CCNC6=O)O

InChI

InChI=1S/C25H23FN4O6S/c26-14-3-6-18-16(11-14)22(31)21(25(33)30(18)10-8-13-1-2-13)23-28-17-5-4-15(12-20(17)37(34,35)29-23)36-19-7-9-27-24(19)32/h3-6,11-13,19,31H,1-2,7-10H2,(H,27,32)(H,28,29)

InChIKey

CKGLFNDROOFUAY-UHFFFAOYSA-N

Compound name

1-(2-cyclopropylethyl)-3-[1,1-dioxo-7-(2-oxopyrrolidin-3-yl)oxy-4H-1lambda6,2,4-benzothiadiazin-3-yl]-6-fluoro-4-hydroxyquinolin-2-one

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]+	527.13954	223.4
[M+Na]+	549.12148	234.0
[M-H]-	525.12498	227.8
[M+NH4]+	544.16608	223.4
[M+K]+	565.09542	224.4
[M+H-H2O]+	509.12952	214.6
[M+HCOO]-	571.13046	227.4
[M+CH3COO]-	585.14611	228.2
[M+Na-2H]-	547.10693	220.6
[M]+	526.13171	226.8
[M]-	526.13281	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.13954

223.4

[M+Na]+

549.12148

234.0

[M-H]-

525.12498

227.8

[M+NH4]+

544.16608

223.4

[M+K]+

565.09542

224.4

[M+H-H2O]+

509.12952

214.6

[M+HCOO]-

571.13046

227.4

[M+CH3COO]-

585.14611

228.2

[M+Na-2H]-

547.10693

220.6

[M]+

526.13171

226.8

[M]-

526.13281

226.8

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

Schembl6685089

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe