CID 508730

3,4-dichloro-n-[3-[[(3r)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-3-oxo-propyl]benzamide

Structural Information

Molecular Formula
C21H22Cl3N3O2
SMILES
C1CN(C[C@@H]1NC(=O)CCNC(=O)C2=CC(=C(C=C2)Cl)Cl)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H22Cl3N3O2/c22-16-4-1-14(2-5-16)12-27-10-8-17(13-27)26-20(28)7-9-25-21(29)15-3-6-18(23)19(24)11-15/h1-6,11,17H,7-10,12-13H2,(H,25,29)(H,26,28)/t17-/m1/s1
InChIKey
VIIWWHQYCDCJGL-QGZVFWFLSA-N
Compound name
3,4-dichloro-N-[3-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-3-oxopropyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.07776 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.08504 206.9
[M+Na]+ 476.06698 212.4
[M-H]- 452.07048 212.6
[M+NH4]+ 471.11158 216.8
[M+K]+ 492.04092 204.6
[M+H-H2O]+ 436.07502 198.6
[M+HCOO]- 498.07596 212.5
[M+CH3COO]- 512.09161 231.0
[M+Na-2H]- 474.05243 202.6
[M]+ 453.07721 208.8
[M]- 453.07831 208.8
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.