PubChemLite - Schembl13712328 (C22H29N5O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4CCCCCC4N(C3=O)NC5CCC5)O

InChI

InChI=1S/C22H29N5O6S2/c1-34(30,31)25-14-10-11-16-18(12-14)35(32,33)26-21(23-16)19-20(28)15-8-3-2-4-9-17(15)27(22(19)29)24-13-6-5-7-13/h10-13,15,17,24-25,28H,2-9H2,1H3,(H,23,26)

InChIKey

JTXUDDSPVZPKEZ-UHFFFAOYSA-N

Compound name

N-[3-[1-(cyclobutylamino)-4-hydroxy-2-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[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]+	524.16322	220.7
[M+Na]+	546.14516	219.5
[M-H]-	522.14866	221.9
[M+NH4]+	541.18976	217.3
[M+K]+	562.11910	221.7
[M+H-H2O]+	506.15320	205.4
[M+HCOO]-	568.15414	217.6
[M+CH3COO]-	582.16979	241.8
[M+Na-2H]-	544.13061	222.0
[M]+	523.15539	222.1
[M]-	523.15649	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.16322

220.7

[M+Na]+

546.14516

219.5

[M-H]-

522.14866

221.9

[M+NH4]+

541.18976

217.3

[M+K]+

562.11910

221.7

[M+H-H2O]+

506.15320

205.4

[M+HCOO]-

568.15414

217.6

[M+CH3COO]-

582.16979

241.8

[M+Na-2H]-

544.13061

222.0

[M]+

523.15539

222.1

[M]-

523.15649

222.1

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

Schembl13712328

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe