PubChemLite - Chembl1088051 (C24H23FN4O6S)

Structural Information

Molecular Formula

SMILES

C[C@H](C(=O)N)OC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4=C(C=CC(=C4)F)N(C3=O)CCC5CC5)O

InChI

InChI=1S/C24H23FN4O6S/c1-12(22(26)31)35-15-5-6-17-19(11-15)36(33,34)28-23(27-17)20-21(30)16-10-14(25)4-7-18(16)29(24(20)32)9-8-13-2-3-13/h4-7,10-13,30H,2-3,8-9H2,1H3,(H2,26,31)(H,27,28)/t12-/m1/s1

InChIKey

KAYLYXKSDLQKDM-GFCCVEGCSA-N

Compound name

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

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]+	515.13954	217.2
[M+Na]+	537.12148	226.7
[M-H]-	513.12498	220.3
[M+NH4]+	532.16608	217.2
[M+K]+	553.09542	218.8
[M+H-H2O]+	497.12952	208.1
[M+HCOO]-	559.13046	223.1
[M+CH3COO]-	573.14611	222.3
[M+Na-2H]-	535.10693	217.1
[M]+	514.13171	222.7
[M]-	514.13281	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.13954

217.2

[M+Na]+

537.12148

226.7

[M-H]-

513.12498

220.3

[M+NH4]+

532.16608

217.2

[M+K]+

553.09542

218.8

[M+H-H2O]+

497.12952

208.1

[M+HCOO]-

559.13046

223.1

[M+CH3COO]-

573.14611

222.3

[M+Na-2H]-

535.10693

217.1

[M]+

514.13171

222.7

[M]-

514.13281

222.7

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

Chembl1088051

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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