PubChemLite - Pmid25666693-compound-151 (C22H21F2N3O4S)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CC(=C(C(=C1)F)NS(=O)(=O)C)F)NC(=O)C2=COC(=N2)C3=CC(=CC=C3)C4CC4

InChI

InChI=1S/C22H21F2N3O4S/c1-12(16-9-17(23)20(18(24)10-16)27-32(2,29)30)25-21(28)19-11-31-22(26-19)15-5-3-4-14(8-15)13-6-7-13/h3-5,8-13,27H,6-7H2,1-2H3,(H,25,28)/t12-/m1/s1

InChIKey

PCQJGNGGTPQUOG-GFCCVEGCSA-N

Compound name

2-(3-cyclopropylphenyl)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-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]+	462.12935	195.0
[M+Na]+	484.11129	203.5
[M-H]-	460.11479	205.4
[M+NH4]+	479.15589	198.0
[M+K]+	500.08523	197.9
[M+H-H2O]+	444.11933	185.5
[M+HCOO]-	506.12027	210.0
[M+CH3COO]-	520.13592	236.5
[M+Na-2H]-	482.09674	194.3
[M]+	461.12152	200.0
[M]-	461.12262	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.12935

195.0

[M+Na]+

484.11129

203.5

[M-H]-

460.11479

205.4

[M+NH4]+

479.15589

198.0

[M+K]+

500.08523

197.9

[M+H-H2O]+

444.11933

185.5

[M+HCOO]-

506.12027

210.0

[M+CH3COO]-

520.13592

236.5

[M+Na-2H]-

482.09674

194.3

[M]+

461.12152

200.0

[M]-

461.12262

200.0

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

Pmid25666693-compound-151

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe