PubChemLite - Chembl506537 (C31H34N4O7S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NCC5=CC=C(C=C5)O

InChI

InChI=1S/C31H34N4O7S2/c1-30(2,3)15-16-31(32-18-19-9-12-21(36)13-10-19)23-8-6-5-7-22(23)27(37)26(28(31)38)29-33-24-14-11-20(34-43(4,39)40)17-25(24)44(41,42)35-29/h5-14,17,32,34,36-37H,15-16,18H2,1-4H3,(H,33,35)

InChIKey

XEQJFLSDEAAARU-UHFFFAOYSA-N

Compound name

N-[3-[4-(3,3-dimethylbutyl)-1-hydroxy-4-[(4-hydroxyphenyl)methylamino]-3-oxonaphthalen-2-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]+	639.19418	241.1
[M+Na]+	661.17612	245.6
[M-H]-	637.17962	243.0
[M+NH4]+	656.22072	242.4
[M+K]+	677.15006	239.6
[M+H-H2O]+	621.18416	232.3
[M+HCOO]-	683.18510	240.8
[M+CH3COO]-	697.20075	262.4
[M+Na-2H]-	659.16157	251.2
[M]+	638.18635	245.0
[M]-	638.18745	245.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.19418

241.1

[M+Na]+

661.17612

245.6

[M-H]-

637.17962

243.0

[M+NH4]+

656.22072

242.4

[M+K]+

677.15006

239.6

[M+H-H2O]+

621.18416

232.3

[M+HCOO]-

683.18510

240.8

[M+CH3COO]-

697.20075

262.4

[M+Na-2H]-

659.16157

251.2

[M]+

638.18635

245.0

[M]-

638.18745

245.0

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

Chembl506537

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe