PubChemLite - (2s)-2-benzyl-4-(1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-3-yl)-3-hydroxy-1-isopentyl-2h-pyrrol-5-one (C23H25N3O4S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1[C@H](C(=C(C1=O)C2=NS(=O)(=O)C3=CC=CC=C3N2)O)CC4=CC=CC=C4

InChI

InChI=1S/C23H25N3O4S/c1-15(2)12-13-26-18(14-16-8-4-3-5-9-16)21(27)20(23(26)28)22-24-17-10-6-7-11-19(17)31(29,30)25-22/h3-11,15,18,27H,12-14H2,1-2H3,(H,24,25)/t18-/m0/s1

InChIKey

ZWSXVQQMDSSWGP-SFHVURJKSA-N

Compound name

(2S)-2-benzyl-4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-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]+	440.16388	203.8
[M+Na]+	462.14582	212.4
[M-H]-	438.14932	208.4
[M+NH4]+	457.19042	213.1
[M+K]+	478.11976	205.0
[M+H-H2O]+	422.15386	195.0
[M+HCOO]-	484.15480	212.6
[M+CH3COO]-	498.17045	211.4
[M+Na-2H]-	460.13127	201.5
[M]+	439.15605	206.3
[M]-	439.15715	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.16388

203.8

[M+Na]+

462.14582

212.4

[M-H]-

438.14932

208.4

[M+NH4]+

457.19042

213.1

[M+K]+

478.11976

205.0

[M+H-H2O]+

422.15386

195.0

[M+HCOO]-

484.15480

212.6

[M+CH3COO]-

498.17045

211.4

[M+Na-2H]-

460.13127

201.5

[M]+

439.15605

206.3

[M]-

439.15715

206.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe