CID 508873

Benzamide, n-[2-[[(3r)-1-[[4-(methylthio)phenyl]methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethoxy)-

Structural Information

Molecular Formula
C22H24F3N3O3S
SMILES
CSC1=CC=C(C=C1)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=CC(=CC=C3)OC(F)(F)F
InChI
InChI=1S/C22H24F3N3O3S/c1-32-19-7-5-15(6-8-19)13-28-10-9-17(14-28)27-20(29)12-26-21(30)16-3-2-4-18(11-16)31-22(23,24)25/h2-8,11,17H,9-10,12-14H2,1H3,(H,26,30)(H,27,29)/t17-/m1/s1
InChIKey
BJMMDTSSHMEMPA-QGZVFWFLSA-N
Compound name
N-[2-[[(3R)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethoxy)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.14905 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.15633 206.9
[M+Na]+ 490.13827 210.4
[M-H]- 466.14177 210.5
[M+NH4]+ 485.18287 214.9
[M+K]+ 506.11221 204.8
[M+H-H2O]+ 450.14631 195.0
[M+HCOO]- 512.14725 217.8
[M+CH3COO]- 526.16290 234.6
[M+Na-2H]- 488.12372 203.4
[M]+ 467.14850 204.7
[M]- 467.14960 204.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.