CID 5495879

2-amino-n-[(1s)-2-[[(3r)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]amino]-1-methyl-2-oxo-ethyl]-5-(trifluoromethyl)benzamide

Structural Information

Molecular Formula
C22H23Cl2F3N4O2
SMILES
C[C@@H](C(=O)N[C@@H]1CCN(C1)CC2=CC(=C(C=C2)Cl)Cl)NC(=O)C3=C(C=CC(=C3)C(F)(F)F)N
InChI
InChI=1S/C22H23Cl2F3N4O2/c1-12(29-21(33)16-9-14(22(25,26)27)3-5-19(16)28)20(32)30-15-6-7-31(11-15)10-13-2-4-17(23)18(24)8-13/h2-5,8-9,12,15H,6-7,10-11,28H2,1H3,(H,29,33)(H,30,32)/t12-,15+/m0/s1
InChIKey
CAJSJSSMVTVSQB-SWLSCSKDSA-N
Compound name
2-amino-N-[(2S)-1-[[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.11502 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.12230 214.7
[M+Na]+ 525.10424 220.2
[M-H]- 501.10774 218.1
[M+NH4]+ 520.14884 222.3
[M+K]+ 541.07818 212.7
[M+H-H2O]+ 485.11228 204.3
[M+HCOO]- 547.11322 220.5
[M+CH3COO]- 561.12887 244.3
[M+Na-2H]- 523.08969 208.8
[M]+ 502.11447 211.7
[M]- 502.11557 211.7
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.