PubChemLite - Chembl503374 (C34H40N4O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C)CNC2(C3=CC=CC=C3C(=C(C2=O)C4=NS(=O)(=O)C5=C(N4)C=CC(=C5)NS(=O)(=O)C)O)CCC(C)(C)C)C

InChI

InChI=1S/C34H40N4O6S2/c1-20-16-21(2)25(22(3)17-20)19-35-34(15-14-33(4,5)6)26-11-9-8-10-24(26)30(39)29(31(34)40)32-36-27-13-12-23(37-45(7,41)42)18-28(27)46(43,44)38-32/h8-13,16-18,35,37,39H,14-15,19H2,1-7H3,(H,36,38)

InChIKey

ZSWLKWVVIOMROC-UHFFFAOYSA-N

Compound name

N-[3-[4-(3,3-dimethylbutyl)-1-hydroxy-3-oxo-4-[(2,4,6-trimethylphenyl)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]+	665.24623	250.8
[M+Na]+	687.22817	256.1
[M-H]-	663.23167	254.1
[M+NH4]+	682.27277	252.3
[M+K]+	703.20211	249.8
[M+H-H2O]+	647.23621	241.4
[M+HCOO]-	709.23715	250.5
[M+CH3COO]-	723.25280	272.5
[M+Na-2H]-	685.21362	258.0
[M]+	664.23840	256.6
[M]-	664.23950	256.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.24623

250.8

[M+Na]+

687.22817

256.1

[M-H]-

663.23167

254.1

[M+NH4]+

682.27277

252.3

[M+K]+

703.20211

249.8

[M+H-H2O]+

647.23621

241.4

[M+HCOO]-

709.23715

250.5

[M+CH3COO]-

723.25280

272.5

[M+Na-2H]-

685.21362

258.0

[M]+

664.23840

256.6

[M]-

664.23950

256.6

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

Chembl503374

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe