PubChemLite - Chembl231980 (C25H24Cl2N6O4S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)C(=O)NS(=O)(=O)C

InChI

InChI=1S/C25H24Cl2N6O4S2/c1-25(2,23(35)30-39(3,36)37)11-10-15-4-8-20(18(26)12-15)28-22(34)14-38-24-29-31-32-33(24)21-9-7-17(13-19(21)27)16-5-6-16/h4,7-9,12-13,16H,5-6,14H2,1-3H3,(H,28,34)(H,30,35)

InChIKey

DFGPETMJUAEASQ-UHFFFAOYSA-N

Compound name

4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethyl-N-methylsulfonylbut-3-ynamide

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]+	607.07503	232.1
[M+Na]+	629.05697	244.2
[M-H]-	605.06047	237.7
[M+NH4]+	624.10157	230.1
[M+K]+	645.03091	233.3
[M+H-H2O]+	589.06501	221.3
[M+HCOO]-	651.06595	227.8
[M+CH3COO]-	665.08160	253.0
[M+Na-2H]-	627.04242	230.1
[M]+	606.06720	236.1
[M]-	606.06830	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.07503

232.1

[M+Na]+

629.05697

244.2

[M-H]-

605.06047

237.7

[M+NH4]+

624.10157

230.1

[M+K]+

645.03091

233.3

[M+H-H2O]+

589.06501

221.3

[M+HCOO]-

651.06595

227.8

[M+CH3COO]-

665.08160

253.0

[M+Na-2H]-

627.04242

230.1

[M]+

606.06720

236.1

[M]-

606.06830

236.1

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

Chembl231980

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe