PubChemLite - Chembl520081 (C24H28N4O8S3)

Structural Information

Molecular Formula

SMILES

CC(C)CC[C@@]1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NS(=O)(=O)C

InChI

InChI=1S/C24H28N4O8S3/c1-14(2)11-12-24(28-38(4,33)34)17-8-6-5-7-16(17)21(29)20(22(24)30)23-25-18-10-9-15(26-37(3,31)32)13-19(18)39(35,36)27-23/h5-10,13-14,26,28-29H,11-12H2,1-4H3,(H,25,27)/t24-/m0/s1

InChIKey

HAMYOXVAZARZDZ-DEOSSOPVSA-N

Compound name

N-[3-[(4S)-1-hydroxy-4-(methanesulfonamido)-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]+	597.11421	223.3
[M+Na]+	619.09615	227.2
[M-H]-	595.09965	221.7
[M+NH4]+	614.14075	226.4
[M+K]+	635.07009	220.9
[M+H-H2O]+	579.10419	217.6
[M+HCOO]-	641.10513	219.5
[M+CH3COO]-	655.12078	252.8
[M+Na-2H]-	617.08160	236.4
[M]+	596.10638	227.7
[M]-	596.10748	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.11421

223.3

[M+Na]+

619.09615

227.2

[M-H]-

595.09965

221.7

[M+NH4]+

614.14075

226.4

[M+K]+

635.07009

220.9

[M+H-H2O]+

579.10419

217.6

[M+HCOO]-

641.10513

219.5

[M+CH3COO]-

655.12078

252.8

[M+Na-2H]-

617.08160

236.4

[M]+

596.10638

227.7

[M]-

596.10748

227.7

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

Chembl520081

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe