PubChemLite - Chembl502606 (C31H32N4O7S2)

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)NC(=O)C5=CC=CC=C5

InChI

InChI=1S/C31H32N4O7S2/c1-30(2,3)16-17-31(33-29(38)19-10-6-5-7-11-19)22-13-9-8-12-21(22)26(36)25(27(31)37)28-32-23-15-14-20(34-43(4,39)40)18-24(23)44(41,42)35-28/h5-15,18,34,36H,16-17H2,1-4H3,(H,32,35)(H,33,38)

InChIKey

WTXDDCYIGSREPV-UHFFFAOYSA-N

Compound name

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

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]+	637.17854	240.7
[M+Na]+	659.16048	244.9
[M-H]-	635.16398	243.7
[M+NH4]+	654.20508	242.4
[M+K]+	675.13442	239.6
[M+H-H2O]+	619.16852	231.7
[M+HCOO]-	681.16946	241.1
[M+CH3COO]-	695.18511	262.4
[M+Na-2H]-	657.14593	250.8
[M]+	636.17071	244.6
[M]-	636.17181	244.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.17854

240.7

[M+Na]+

659.16048

244.9

[M-H]-

635.16398

243.7

[M+NH4]+

654.20508

242.4

[M+K]+

675.13442

239.6

[M+H-H2O]+

619.16852

231.7

[M+HCOO]-

681.16946

241.1

[M+CH3COO]-

695.18511

262.4

[M+Na-2H]-

657.14593

250.8

[M]+

636.17071

244.6

[M]-

636.17181

244.6

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

Chembl502606

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe