PubChemLite - Chembl522681 (C25H28N4O8S2)

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)NC(=O)OC

InChI

InChI=1S/C25H28N4O8S2/c1-14(2)11-12-25(27-24(32)37-3)17-8-6-5-7-16(17)21(30)20(22(25)31)23-26-18-10-9-15(28-38(4,33)34)13-19(18)39(35,36)29-23/h5-10,13-14,28,30H,11-12H2,1-4H3,(H,26,29)(H,27,32)

InChIKey

ICRLSYRYOIERKC-UHFFFAOYSA-N

Compound name

methyl N-[4-hydroxy-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2-oxonaphthalen-1-yl]carbamate

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]+	577.14208	221.6
[M+Na]+	599.12402	226.2
[M-H]-	575.12752	222.1
[M+NH4]+	594.16862	226.2
[M+K]+	615.09796	222.0
[M+H-H2O]+	559.13206	214.7
[M+HCOO]-	621.13300	223.1
[M+CH3COO]-	635.14865	252.2
[M+Na-2H]-	597.10947	229.9
[M]+	576.13425	227.7
[M]-	576.13535	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.14208

221.6

[M+Na]+

599.12402

226.2

[M-H]-

575.12752

222.1

[M+NH4]+

594.16862

226.2

[M+K]+

615.09796

222.0

[M+H-H2O]+

559.13206

214.7

[M+HCOO]-

621.13300

223.1

[M+CH3COO]-

635.14865

252.2

[M+Na-2H]-

597.10947

229.9

[M]+

576.13425

227.7

[M]-

576.13535

227.7

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

Chembl522681

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe