PubChemLite - Schembl6285555 (C25H25FN4O6S)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)COC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4=C(C=CC(=C4)F)N(C3=O)CCC5CC5)O

InChI

InChI=1S/C25H25FN4O6S/c1-29(2)21(31)13-36-16-6-7-18-20(12-16)37(34,35)28-24(27-18)22-23(32)17-11-15(26)5-8-19(17)30(25(22)33)10-9-14-3-4-14/h5-8,11-12,14,32H,3-4,9-10,13H2,1-2H3,(H,27,28)

InChIKey

CEVBDPVAKUNIQD-UHFFFAOYSA-N

Compound name

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

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]+	529.15518	223.2
[M+Na]+	551.13712	232.7
[M-H]-	527.14062	227.8
[M+NH4]+	546.18172	223.5
[M+K]+	567.11106	225.5
[M+H-H2O]+	511.14516	213.3
[M+HCOO]-	573.14610	230.7
[M+CH3COO]-	587.16175	247.5
[M+Na-2H]-	549.12257	223.6
[M]+	528.14735	231.1
[M]-	528.14845	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.15518

223.2

[M+Na]+

551.13712

232.7

[M-H]-

527.14062

227.8

[M+NH4]+

546.18172

223.5

[M+K]+

567.11106

225.5

[M+H-H2O]+

511.14516

213.3

[M+HCOO]-

573.14610

230.7

[M+CH3COO]-

587.16175

247.5

[M+Na-2H]-

549.12257

223.6

[M]+

528.14735

231.1

[M]-

528.14845

231.1

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

Schembl6285555

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe