PubChemLite - Schembl13712273 (C24H26FN5O6S2)

Structural Information

Molecular Formula

SMILES

C1CC2C(C1)N(C(=O)C(=C2O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)CCN)CC5=CC=C(C=C5)F

InChI

InChI=1S/C24H26FN5O6S2/c25-15-6-4-14(5-7-15)13-30-19-3-1-2-17(19)22(31)21(24(30)32)23-27-18-9-8-16(28-37(33,34)11-10-26)12-20(18)38(35,36)29-23/h4-9,12,17,19,28,31H,1-3,10-11,13,26H2,(H,27,29)

InChIKey

FEBNWFJLLZVAMQ-UHFFFAOYSA-N

Compound name

2-amino-N-[3-[1-[(4-fluorophenyl)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]ethanesulfonamide

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]+	564.13814	221.3
[M+Na]+	586.12008	227.9
[M-H]-	562.12358	223.1
[M+NH4]+	581.16468	225.4
[M+K]+	602.09402	220.1
[M+H-H2O]+	546.12812	213.7
[M+HCOO]-	608.12906	222.0
[M+CH3COO]-	622.14471	225.4
[M+Na-2H]-	584.10553	224.4
[M]+	563.13031	221.2
[M]-	563.13141	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.13814

221.3

[M+Na]+

586.12008

227.9

[M-H]-

562.12358

223.1

[M+NH4]+

581.16468

225.4

[M+K]+

602.09402

220.1

[M+H-H2O]+

546.12812

213.7

[M+HCOO]-

608.12906

222.0

[M+CH3COO]-

622.14471

225.4

[M+Na-2H]-

584.10553

224.4

[M]+

563.13031

221.2

[M]-

563.13141

221.2

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

Schembl13712273

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe