PubChemLite - N-[3-(1-cyclopentyl-4-hydroxy-3-methyl-6-oxo-3-prop-2-ynyl-2h-pyridin-5-yl)-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide (C22H26N4O6S2)

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)C4CCCC4)CC#C

InChI

InChI=1S/C22H26N4O6S2/c1-4-11-22(2)13-26(15-7-5-6-8-15)21(28)18(19(22)27)20-23-16-10-9-14(24-33(3,29)30)12-17(16)34(31,32)25-20/h1,9-10,12,15,24,27H,5-8,11,13H2,2-3H3,(H,23,25)

InChIKey

ZTRBGFVOAVVIPD-UHFFFAOYSA-N

Compound name

N-[3-(1-cyclopentyl-4-hydroxy-3-methyl-6-oxo-3-prop-2-ynyl-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]+	507.13664	224.0
[M+Na]+	529.11858	233.5
[M-H]-	505.12208	224.9
[M+NH4]+	524.16318	230.8
[M+K]+	545.09252	224.7
[M+H-H2O]+	489.12662	212.4
[M+HCOO]-	551.12756	220.7
[M+CH3COO]-	565.14321	236.4
[M+Na-2H]-	527.10403	223.3
[M]+	506.12881	219.1
[M]-	506.12991	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.13664

224.0

[M+Na]+

529.11858

233.5

[M-H]-

505.12208

224.9

[M+NH4]+

524.16318

230.8

[M+K]+

545.09252

224.7

[M+H-H2O]+

489.12662

212.4

[M+HCOO]-

551.12756

220.7

[M+CH3COO]-

565.14321

236.4

[M+Na-2H]-

527.10403

223.3

[M]+

506.12881

219.1

[M]-

506.12991

219.1

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

N-[3-(1-cyclopentyl-4-hydroxy-3-methyl-6-oxo-3-prop-2-ynyl-2h-pyridin-5-yl)-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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