CID 23645698

(2s,3s)-3-{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-oxo-1-pyrrolidin-1-ylbutan-2-amine

Structural Information

Molecular Formula
C17H22N4O4S
SMILES
C[C@H](C1=NC(=NO1)C2=CC=C(C=C2)S(=O)(=O)C)[C@@H](C(=O)N3CCCC3)N
InChI
InChI=1S/C17H22N4O4S/c1-11(14(18)17(22)21-9-3-4-10-21)16-19-15(20-25-16)12-5-7-13(8-6-12)26(2,23)24/h5-8,11,14H,3-4,9-10,18H2,1-2H3/t11-,14-/m0/s1
InChIKey
SQCDMTZMCHZYGO-FZMZJTMJSA-N
Compound name
(2S,3S)-2-amino-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

378.13617 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.143446 187.7
[M+Na]+ 401.125388 193.2
[M-H]- 377.128894 194.6
[M+NH4]+ 396.169993 197.3
[M+K]+ 417.099328 191.6
[M+H-H2O]+ 361.133430 180.0
[M+HCOO]- 423.134371 199.0
[M+CH3COO]- 437.150021 214.6
[M+Na-2H]- 399.110836 184.0
[M]+ 378.13562142 189.1
[M]- 378.13671858 189.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe