PubChemLite - Chembl448071 (C31H34N4O7S2)

Structural Information

Molecular Formula

SMILES

CC(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(=CC=C5)OC

InChI

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

InChIKey

MMLGHOYQZXYSBM-UHFFFAOYSA-N

Compound name

N-[3-[1-hydroxy-4-[(3-methoxyphenyl)methylamino]-4-(3-methylbutyl)-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	239.1
[M+Na]+	661.17612	243.5
[M-H]-	637.17962	242.3
[M+NH4]+	656.22072	240.9
[M+K]+	677.15006	237.8
[M+H-H2O]+	621.18416	229.5
[M+HCOO]-	683.18510	240.7
[M+CH3COO]-	697.20075	265.0
[M+Na-2H]-	659.16157	246.9
[M]+	638.18635	244.7
[M]-	638.18745	244.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.19418

239.1

[M+Na]+

661.17612

243.5

[M-H]-

637.17962

242.3

[M+NH4]+

656.22072

240.9

[M+K]+

677.15006

237.8

[M+H-H2O]+

621.18416

229.5

[M+HCOO]-

683.18510

240.7

[M+CH3COO]-

697.20075

265.0

[M+Na-2H]-

659.16157

246.9

[M]+

638.18635

244.7

[M]-

638.18745

244.7

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

Chembl448071

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe