PubChemLite - Chembl481291 (C27H32N2O4S)

Structural Information

Molecular Formula

SMILES

CC(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=CC=CC=C4N3)O)CCC(C)C

InChI

InChI=1S/C27H32N2O4S/c1-17(2)13-15-27(16-14-18(3)4)20-10-6-5-9-19(20)24(30)23(25(27)31)26-28-21-11-7-8-12-22(21)34(32,33)29-26/h5-12,17-18,30H,13-16H2,1-4H3,(H,28,29)

InChIKey

NNSIDPUQFWJETF-UHFFFAOYSA-N

Compound name

3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,1-bis(3-methylbutyl)naphthalen-2-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]+	481.21556	213.4
[M+Na]+	503.19750	220.3
[M-H]-	479.20100	215.4
[M+NH4]+	498.24210	223.2
[M+K]+	519.17144	213.6
[M+H-H2O]+	463.20554	204.2
[M+HCOO]-	525.20648	218.1
[M+CH3COO]-	539.22213	235.4
[M+Na-2H]-	501.18295	213.7
[M]+	480.20773	216.9
[M]-	480.20883	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.21556

213.4

[M+Na]+

503.19750

220.3

[M-H]-

479.20100

215.4

[M+NH4]+

498.24210

223.2

[M+K]+

519.17144

213.6

[M+H-H2O]+

463.20554

204.2

[M+HCOO]-

525.20648

218.1

[M+CH3COO]-

539.22213

235.4

[M+Na-2H]-

501.18295

213.7

[M]+

480.20773

216.9

[M]-

480.20883

216.9

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

Chembl481291

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe