PubChemLite - Elismetrep (C27H21F3N2O5S)

Structural Information

Molecular Formula

SMILES

C1CC1C2=C(N=CC3=CC=CC=C32)N(CC4=CC=C(C=C4)OC(F)(F)F)S(=O)(=O)C5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C27H21F3N2O5S/c28-27(29,30)37-21-11-5-17(6-12-21)16-32(38(35,36)22-13-9-19(10-14-22)26(33)34)25-24(18-7-8-18)23-4-2-1-3-20(23)15-31-25/h1-6,9-15,18H,7-8,16H2,(H,33,34)

InChIKey

CWEFDWIKLABKBX-UHFFFAOYSA-N

Compound name

4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid

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]+	543.11958	223.0
[M+Na]+	565.10152	233.0
[M+NH4]+	560.14612	226.4
[M+K]+	581.07546	227.7
[M-H]-	541.10502	229.7
[M+Na-2H]-	563.08697	231.0
[M]+	542.11175	227.5
[M]-	542.11285	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.11958

223.0

[M+Na]+

565.10152

233.0

[M+NH4]+

560.14612

226.4

[M+K]+

581.07546

227.7

[M-H]-

541.10502

229.7

[M+Na-2H]-

563.08697

231.0

[M]+

542.11175

227.5

[M]-

542.11285

227.5

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

Elismetrep

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe