PubChemLite - Elsulfavirine (C24H17BrCl2FN3O5S)

Structural Information

Molecular Formula

SMILES

CCC(=O)NS(=O)(=O)C1=CC(=C(C=C1)NC(=O)CC2=C(C(=C(C=C2)Br)OC3=CC(=CC(=C3)C#N)Cl)F)Cl

InChI

InChI=1S/C24H17BrCl2FN3O5S/c1-2-21(32)31-37(34,35)17-4-6-20(19(27)11-17)30-22(33)9-14-3-5-18(25)24(23(14)28)36-16-8-13(12-29)7-15(26)10-16/h3-8,10-11H,2,9H2,1H3,(H,30,33)(H,31,32)

InChIKey

ULTDEARCBRNRGR-UHFFFAOYSA-N

Compound name

N-[4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonylpropanamide

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]+	627.95064	227.9
[M+Na]+	649.93258	240.7
[M-H]-	625.93608	235.3
[M+NH4]+	644.97718	234.3
[M+K]+	665.90652	225.4
[M+H-H2O]+	609.94062	218.8
[M+HCOO]-	671.94156	232.6
[M+CH3COO]-	685.95721	258.1
[M+Na-2H]-	647.91803	226.3
[M]+	626.94281	245.8
[M]-	626.94391	245.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.95064

227.9

[M+Na]+

649.93258

240.7

[M-H]-

625.93608

235.3

[M+NH4]+

644.97718

234.3

[M+K]+

665.90652

225.4

[M+H-H2O]+

609.94062

218.8

[M+HCOO]-

671.94156

232.6

[M+CH3COO]-

685.95721

258.1

[M+Na-2H]-

647.91803

226.3

[M]+

626.94281

245.8

[M]-

626.94391

245.8

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

Elsulfavirine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe