PubChemLite - Chembl514679 (C22H22FN5O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4CCCC4N(C3=O)CC5=NC=C(C=C5)F)O

InChI

InChI=1S/C22H22FN5O6S2/c1-35(31,32)26-13-7-8-16-18(9-13)36(33,34)27-21(25-16)19-20(29)15-3-2-4-17(15)28(22(19)30)11-14-6-5-12(23)10-24-14/h5-10,15,17,26,29H,2-4,11H2,1H3,(H,25,27)

InChIKey

MRMASCFDRANONM-UHFFFAOYSA-N

Compound name

N-[3-[1-[(5-fluoropyridin-2-yl)methyl]-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

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]+	536.10683	217.4
[M+Na]+	558.08877	226.0
[M-H]-	534.09227	219.2
[M+NH4]+	553.13337	222.0
[M+K]+	574.06271	218.3
[M+H-H2O]+	518.09681	209.8
[M+HCOO]-	580.09775	217.2
[M+CH3COO]-	594.11340	222.3
[M+Na-2H]-	556.07422	220.1
[M]+	535.09900	218.5
[M]-	535.10010	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.10683

217.4

[M+Na]+

558.08877

226.0

[M-H]-

534.09227

219.2

[M+NH4]+

553.13337

222.0

[M+K]+

574.06271

218.3

[M+H-H2O]+

518.09681

209.8

[M+HCOO]-

580.09775

217.2

[M+CH3COO]-

594.11340

222.3

[M+Na-2H]-

556.07422

220.1

[M]+

535.09900

218.5

[M]-

535.10010

218.5

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

Chembl514679

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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