PubChemLite - Pmid25666693-compound-153 (C22H16F8N2O4S)

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)C(F)(F)F

InChI

InChI=1S/C22H16F8N2O4S/c1-10(11-7-15(23)19(16(24)8-11)32-37(2,34)35)31-20(33)18-4-3-17(36-18)12-5-13(21(25,26)27)9-14(6-12)22(28,29)30/h3-10,32H,1-2H3,(H,31,33)/t10-/m1/s1

InChIKey

RGPMLUVMZUYQEJ-SNVBAGLBSA-N

Compound name

5-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]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]+	557.07758	219.6
[M+Na]+	579.05952	228.3
[M-H]-	555.06302	220.7
[M+NH4]+	574.10412	224.5
[M+K]+	595.03346	223.1
[M+H-H2O]+	539.06756	205.6
[M+HCOO]-	601.06850	225.5
[M+CH3COO]-	615.08415	250.8
[M+Na-2H]-	577.04497	216.8
[M]+	556.06975	214.9
[M]-	556.07085	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.07758

219.6

[M+Na]+

579.05952

228.3

[M-H]-

555.06302

220.7

[M+NH4]+

574.10412

224.5

[M+K]+

595.03346

223.1

[M+H-H2O]+

539.06756

205.6

[M+HCOO]-

601.06850

225.5

[M+CH3COO]-

615.08415

250.8

[M+Na-2H]-

577.04497

216.8

[M]+

556.06975

214.9

[M]-

556.07085

214.9

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

Pmid25666693-compound-153

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe