CID 5495871

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

Structural Information

Molecular Formula
C21H22Cl3N3O2
SMILES
C[C@@H](C(=O)N[C@@H]1CCN(C1)CC2=CC=C(C=C2)Cl)NC(=O)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C21H22Cl3N3O2/c1-13(25-21(29)15-4-7-18(23)19(24)10-15)20(28)26-17-8-9-27(12-17)11-14-2-5-16(22)6-3-14/h2-7,10,13,17H,8-9,11-12H2,1H3,(H,25,29)(H,26,28)/t13-,17+/m0/s1
InChIKey
RSIRWWZNFSLXNH-SUMWQHHRSA-N
Compound name
3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.07776 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.08504 205.9
[M+Na]+ 476.06698 211.3
[M-H]- 452.07048 211.9
[M+NH4]+ 471.11158 215.9
[M+K]+ 492.04092 204.0
[M+H-H2O]+ 436.07502 198.1
[M+HCOO]- 498.07596 210.8
[M+CH3COO]- 512.09161 231.9
[M+Na-2H]- 474.05243 200.8
[M]+ 453.07721 207.5
[M]- 453.07831 207.5
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.