PubChemLite - Pmid25666693-compound-154 (C21H16F6N2O4S)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CC(=C(C(=C1)F)NS(=O)(=O)C)F)NC(=O)C2=CC=C(O2)C3=CC(=C(C=C3)F)C(F)(F)F

InChI

InChI=1S/C21H16F6N2O4S/c1-10(12-8-15(23)19(16(24)9-12)29-34(2,31)32)28-20(30)18-6-5-17(33-18)11-3-4-14(22)13(7-11)21(25,26)27/h3-10,29H,1-2H3,(H,28,30)/t10-/m1/s1

InChIKey

UERGSQUAPFQUKE-SNVBAGLBSA-N

Compound name

N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-carboxamide

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]+	507.08078	210.9
[M+Na]+	529.06272	219.8
[M-H]-	505.06622	214.7
[M+NH4]+	524.10732	217.9
[M+K]+	545.03666	214.7
[M+H-H2O]+	489.07076	198.2
[M+HCOO]-	551.07170	220.8
[M+CH3COO]-	565.08735	243.1
[M+Na-2H]-	527.04817	208.0
[M]+	506.07295	209.1
[M]-	506.07405	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.08078

210.9

[M+Na]+

529.06272

219.8

[M-H]-

505.06622

214.7

[M+NH4]+

524.10732

217.9

[M+K]+

545.03666

214.7

[M+H-H2O]+

489.07076

198.2

[M+HCOO]-

551.07170

220.8

[M+CH3COO]-

565.08735

243.1

[M+Na-2H]-

527.04817

208.0

[M]+

506.07295

209.1

[M]-

506.07405

209.1

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

Pmid25666693-compound-154

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe