PubChemLite - Chembl511064 (C38H40N4O7S2)

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)OCC6=CC=CC=C6

InChI

InChI=1S/C38H40N4O7S2/c1-37(2,3)20-21-38(39-23-25-14-17-28(18-15-25)49-24-26-10-6-5-7-11-26)30-13-9-8-12-29(30)34(43)33(35(38)44)36-40-31-19-16-27(41-50(4,45)46)22-32(31)51(47,48)42-36/h5-19,22,39,41,43H,20-21,23-24H2,1-4H3,(H,40,42)

InChIKey

ATGJYOQTZGPLRY-UHFFFAOYSA-N

Compound name

N-[3-[4-(3,3-dimethylbutyl)-1-hydroxy-3-oxo-4-[(4-phenylmethoxyphenyl)methylamino]naphthalen-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]+	729.24108	261.4
[M+Na]+	751.22302	264.4
[M-H]-	727.22652	266.6
[M+NH4]+	746.26762	259.1
[M+K]+	767.19696	258.7
[M+H-H2O]+	711.23106	249.5
[M+HCOO]-	773.23200	261.6
[M+CH3COO]-	787.24765	278.8
[M+Na-2H]-	749.20847	271.4
[M]+	728.23325	266.0
[M]-	728.23435	266.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

729.24108

261.4

[M+Na]+

751.22302

264.4

[M-H]-

727.22652

266.6

[M+NH4]+

746.26762

259.1

[M+K]+

767.19696

258.7

[M+H-H2O]+

711.23106

249.5

[M+HCOO]-

773.23200

261.6

[M+CH3COO]-

787.24765

278.8

[M+Na-2H]-

749.20847

271.4

[M]+

728.23325

266.0

[M]-

728.23435

266.0

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

Chembl511064

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe