PubChemLite - Schembl3743428 (C25H27FN4O6S2)

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)CC4=CC=C(C=C4)F)CC5CC5

InChI

InChI=1S/C25H27FN4O6S2/c1-25(12-15-3-4-15)14-30(13-16-5-7-17(26)8-6-16)24(32)21(22(25)31)23-27-19-10-9-18(28-37(2,33)34)11-20(19)38(35,36)29-23/h5-11,15,28,31H,3-4,12-14H2,1-2H3,(H,27,29)

InChIKey

MTIOXJYTRCVZOZ-UHFFFAOYSA-N

Compound name

N-[3-[3-(cyclopropylmethyl)-1-[(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]+	563.14288	221.9
[M+Na]+	585.12482	229.8
[M-H]-	561.12832	225.5
[M+NH4]+	580.16942	221.1
[M+K]+	601.09876	222.2
[M+H-H2O]+	545.13286	214.0
[M+HCOO]-	607.13380	222.7
[M+CH3COO]-	621.14945	246.4
[M+Na-2H]-	583.11027	225.3
[M]+	562.13505	226.0
[M]-	562.13615	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.14288

221.9

[M+Na]+

585.12482

229.8

[M-H]-

561.12832

225.5

[M+NH4]+

580.16942

221.1

[M+K]+

601.09876

222.2

[M+H-H2O]+

545.13286

214.0

[M+HCOO]-

607.13380

222.7

[M+CH3COO]-

621.14945

246.4

[M+Na-2H]-

583.11027

225.3

[M]+

562.13505

226.0

[M]-

562.13615

226.0

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

Schembl3743428

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe