PubChemLite - Chembl475974 (C24H26N4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4CCCC4N(C3=O)CCC5=CC=CC=C5)O

InChI

InChI=1S/C24H26N4O6S2/c1-35(31,32)26-16-10-11-18-20(14-16)36(33,34)27-23(25-18)21-22(29)17-8-5-9-19(17)28(24(21)30)13-12-15-6-3-2-4-7-15/h2-4,6-7,10-11,14,17,19,26,29H,5,8-9,12-13H2,1H3,(H,25,27)

InChIKey

MGUXZPPFAIOCDT-UHFFFAOYSA-N

Compound name

N-[3-[4-hydroxy-2-oxo-1-(2-phenylethyl)-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]+	531.13668	218.1
[M+Na]+	553.11862	225.0
[M-H]-	529.12212	221.6
[M+NH4]+	548.16322	224.0
[M+K]+	569.09256	217.8
[M+H-H2O]+	513.12666	211.1
[M+HCOO]-	575.12760	219.6
[M+CH3COO]-	589.14325	223.2
[M+Na-2H]-	551.10407	221.2
[M]+	530.12885	219.8
[M]-	530.12995	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.13668

218.1

[M+Na]+

553.11862

225.0

[M-H]-

529.12212

221.6

[M+NH4]+

548.16322

224.0

[M+K]+

569.09256

217.8

[M+H-H2O]+

513.12666

211.1

[M+HCOO]-

575.12760

219.6

[M+CH3COO]-

589.14325

223.2

[M+Na-2H]-

551.10407

221.2

[M]+

530.12885

219.8

[M]-

530.12995

219.8

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

Chembl475974

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe