PubChemLite - (2s,3s)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine (C21H25ClFN3O3S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=CC(=C(C=C1)C2=NOC(=N2)[C@@H](CC3CC3)[C@@H](C(=C4CCCC4)F)N)Cl

InChI

InChI=1S/C21H25ClFN3O3S/c1-30(27,28)14-8-9-15(17(22)11-14)20-25-21(29-26-20)16(10-12-6-7-12)19(24)18(23)13-4-2-3-5-13/h8-9,11-12,16,19H,2-7,10,24H2,1H3/t16-,19-/m0/s1

InChIKey

XCCSSVMRGIQMGF-LPHOPBHVSA-N

Compound name

(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine

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]+	454.13618	194.2
[M+Na]+	476.11812	201.0
[M-H]-	452.12162	203.6
[M+NH4]+	471.16272	198.7
[M+K]+	492.09206	195.3
[M+H-H2O]+	436.12616	187.2
[M+HCOO]-	498.12710	200.5
[M+CH3COO]-	512.14275	228.4
[M+Na-2H]-	474.10357	188.4
[M]+	453.12835	197.9
[M]-	453.12945	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.13618

194.2

[M+Na]+

476.11812

201.0

[M-H]-

452.12162

203.6

[M+NH4]+

471.16272

198.7

[M+K]+

492.09206

195.3

[M+H-H2O]+

436.12616

187.2

[M+HCOO]-

498.12710

200.5

[M+CH3COO]-

512.14275

228.4

[M+Na-2H]-

474.10357

188.4

[M]+

453.12835

197.9

[M]-

453.12945

197.9

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

(2s,3s)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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