PubChemLite - Schembl13712267 (C24H25FN4O6S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)CN2[C@H]3CCC[C@H]3C(=C(C2=O)C4=NS(=O)(=O)C5=C(N4)C=CC(=C5)NS(=O)(=O)C)O)F

InChI

InChI=1S/C24H25FN4O6S2/c1-13-10-14(6-8-17(13)25)12-29-19-5-3-4-16(19)22(30)21(24(29)31)23-26-18-9-7-15(27-36(2,32)33)11-20(18)37(34,35)28-23/h6-11,16,19,27,30H,3-5,12H2,1-2H3,(H,26,28)/t16-,19+/m1/s1

InChIKey

BNEUYRHJGBBXMZ-APWZRJJASA-N

Compound name

N-[3-[(4aR,7aS)-1-[(4-fluoro-3-methylphenyl)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]+	549.12721	222.0
[M+Na]+	571.10915	230.2
[M-H]-	547.11265	224.8
[M+NH4]+	566.15375	227.5
[M+K]+	587.08309	222.7
[M+H-H2O]+	531.11719	214.5
[M+HCOO]-	593.11813	222.1
[M+CH3COO]-	607.13378	226.9
[M+Na-2H]-	569.09460	223.4
[M]+	548.11938	223.7
[M]-	548.12048	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.12721

222.0

[M+Na]+

571.10915

230.2

[M-H]-

547.11265

224.8

[M+NH4]+

566.15375

227.5

[M+K]+

587.08309

222.7

[M+H-H2O]+

531.11719

214.5

[M+HCOO]-

593.11813

222.1

[M+CH3COO]-

607.13378

226.9

[M+Na-2H]-

569.09460

223.4

[M]+

548.11938

223.7

[M]-

548.12048

223.7

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

Schembl13712267

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe