PubChemLite - Pmid25666693-compound-152 (C21H17F5N2O4S)

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(=CC=C3)C(F)(F)F

InChI

InChI=1S/C21H17F5N2O4S/c1-11(13-9-15(22)19(16(23)10-13)28-33(2,30)31)27-20(29)18-7-6-17(32-18)12-4-3-5-14(8-12)21(24,25)26/h3-11,28H,1-2H3,(H,27,29)/t11-/m1/s1

InChIKey

UBEWFMQQEXOLKY-LLVKDONJSA-N

Compound name

N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-5-[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]+	489.09020	208.0
[M+Na]+	511.07214	216.1
[M-H]-	487.07564	212.8
[M+NH4]+	506.11674	215.6
[M+K]+	527.04608	211.4
[M+H-H2O]+	471.08018	196.1
[M+HCOO]-	533.08112	219.0
[M+CH3COO]-	547.09677	239.2
[M+Na-2H]-	509.05759	206.2
[M]+	488.08237	207.0
[M]-	488.08347	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.09020

208.0

[M+Na]+

511.07214

216.1

[M-H]-

487.07564

212.8

[M+NH4]+

506.11674

215.6

[M+K]+

527.04608

211.4

[M+H-H2O]+

471.08018

196.1

[M+HCOO]-

533.08112

219.0

[M+CH3COO]-

547.09677

239.2

[M+Na-2H]-

509.05759

206.2

[M]+

488.08237

207.0

[M]-

488.08347

207.0

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

Pmid25666693-compound-152

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe