PubChemLite - Schembl3747749 (C24H25FN4O6S2)

Structural Information

Molecular Formula

SMILES

CC1(CN(C(=O)C(=C1O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C)C4CC4)CC5=CC=C(C=C5)F

InChI

InChI=1S/C24H25FN4O6S2/c1-24(12-14-3-5-15(25)6-4-14)13-29(17-8-9-17)23(31)20(21(24)30)22-26-18-10-7-16(27-36(2,32)33)11-19(18)37(34,35)28-22/h3-7,10-11,17,27,30H,8-9,12-13H2,1-2H3,(H,26,28)

InChIKey

NPTPZGKFAOSIDM-UHFFFAOYSA-N

Compound name

N-[3-[1-cyclopropyl-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-6-oxo-2H-pyridin-5-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	218.8
[M+Na]+	571.10915	227.2
[M-H]-	547.11265	222.6
[M+NH4]+	566.15375	218.6
[M+K]+	587.08309	219.7
[M+H-H2O]+	531.11719	211.1
[M+HCOO]-	593.11813	219.9
[M+CH3COO]-	607.13378	223.1
[M+Na-2H]-	569.09460	222.5
[M]+	548.11938	222.6
[M]-	548.12048	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.12721

218.8

[M+Na]+

571.10915

227.2

[M-H]-

547.11265

222.6

[M+NH4]+

566.15375

218.6

[M+K]+

587.08309

219.7

[M+H-H2O]+

531.11719

211.1

[M+HCOO]-

593.11813

219.9

[M+CH3COO]-

607.13378

223.1

[M+Na-2H]-

569.09460

222.5

[M]+

548.11938

222.6

[M]-

548.12048

222.6

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

Schembl3747749

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe