PubChemLite - (2s)-2-tert-butyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-3-yl)-3-hydroxy-2h-pyrrol-5-one (C21H29N3O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CCN1[C@H](C(=C(C1=O)C2=NS(=O)(=O)C3=CC=CC=C3N2)O)C(C)(C)C

InChI

InChI=1S/C21H29N3O4S/c1-20(2,3)11-12-24-17(21(4,5)6)16(25)15(19(24)26)18-22-13-9-7-8-10-14(13)29(27,28)23-18/h7-10,17,25H,11-12H2,1-6H3,(H,22,23)/t17-/m1/s1

InChIKey

OWMOMAZQUXMQMO-QGZVFWFLSA-N

Compound name

(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-3-hydroxy-2H-pyrrol-5-one

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]+	420.19515	202.8
[M+Na]+	442.17709	211.8
[M-H]-	418.18059	204.5
[M+NH4]+	437.22169	214.0
[M+K]+	458.15103	206.2
[M+H-H2O]+	402.18513	196.9
[M+HCOO]-	464.18607	208.7
[M+CH3COO]-	478.20172	220.6
[M+Na-2H]-	440.16254	203.0
[M]+	419.18732	206.7
[M]-	419.18842	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.19515

202.8

[M+Na]+

442.17709

211.8

[M-H]-

418.18059

204.5

[M+NH4]+

437.22169

214.0

[M+K]+

458.15103

206.2

[M+H-H2O]+

402.18513

196.9

[M+HCOO]-

464.18607

208.7

[M+CH3COO]-

478.20172

220.6

[M+Na-2H]-

440.16254

203.0

[M]+

419.18732

206.7

[M]-

419.18842

206.7

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

(2s)-2-tert-butyl-1-(3,3-dimethylbutyl)-4-(1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-3-yl)-3-hydroxy-2h-pyrrol-5-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe