PubChemLite - 727678-39-9 (C39H56N4O7S2)

Structural Information

Molecular Formula

SMILES

CCCCC(CC)CSC1=C(C=C(C=C1)C(C)(C)C)NC(=O)C(C2=NC3=CC=CC=C3S(=O)(=O)N2CCCOCCCC)N4C(=O)C(OC4=O)(C)C

InChI

InChI=1S/C39H56N4O7S2/c1-9-12-17-27(11-3)26-51-31-21-20-28(38(4,5)6)25-30(31)41-35(44)33(43-36(45)39(7,8)50-37(43)46)34-40-29-18-14-15-19-32(29)52(47,48)42(34)22-16-24-49-23-13-10-2/h14-15,18-21,25,27,33H,9-13,16-17,22-24,26H2,1-8H3,(H,41,44)

InChIKey

SSRJGKMKYHSHRV-UHFFFAOYSA-N

Compound name

2-[2-(3-butoxypropyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-yl]-N-[5-tert-butyl-2-(2-ethylhexylsulfanyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetamide

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]+	757.36638	270.9
[M+Na]+	779.34832	271.3
[M-H]-	755.35182	274.6
[M+NH4]+	774.39292	268.7
[M+K]+	795.32226	268.1
[M+H-H2O]+	739.35636	263.3
[M+HCOO]-	801.35730	268.5
[M+CH3COO]-	815.37295	289.1
[M+Na-2H]-	777.33377	267.6
[M]+	756.35855	283.4
[M]-	756.35965	283.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

757.36638

270.9

[M+Na]+

779.34832

271.3

[M-H]-

755.35182

274.6

[M+NH4]+

774.39292

268.7

[M+K]+

795.32226

268.1

[M+H-H2O]+

739.35636

263.3

[M+HCOO]-

801.35730

268.5

[M+CH3COO]-

815.37295

289.1

[M+Na-2H]-

777.33377

267.6

[M]+

756.35855

283.4

[M]-

756.35965

283.4

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

727678-39-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe