PubChemLite - Chembl477033 (C22H28N4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4CCCC4N(C3=O)C5CCCCC5)O

InChI

InChI=1S/C22H28N4O6S2/c1-33(29,30)24-13-10-11-16-18(12-13)34(31,32)25-21(23-16)19-20(27)15-8-5-9-17(15)26(22(19)28)14-6-3-2-4-7-14/h10-12,14-15,17,24,27H,2-9H2,1H3,(H,23,25)

InChIKey

PGEUQHWNJSXQCK-UHFFFAOYSA-N

Compound name

N-[3-(1-cyclohexyl-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]+	509.15230	211.3
[M+Na]+	531.13424	216.3
[M-H]-	507.13774	213.7
[M+NH4]+	526.17884	217.9
[M+K]+	547.10818	210.0
[M+H-H2O]+	491.14228	205.1
[M+HCOO]-	553.14322	209.3
[M+CH3COO]-	567.15887	215.8
[M+Na-2H]-	529.11969	213.0
[M]+	508.14447	208.8
[M]-	508.14557	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.15230

211.3

[M+Na]+

531.13424

216.3

[M-H]-

507.13774

213.7

[M+NH4]+

526.17884

217.9

[M+K]+

547.10818

210.0

[M+H-H2O]+

491.14228

205.1

[M+HCOO]-

553.14322

209.3

[M+CH3COO]-

567.15887

215.8

[M+Na-2H]-

529.11969

213.0

[M]+

508.14447

208.8

[M]-

508.14557

208.8

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

Chembl477033

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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