CID 5495880

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

Structural Information

Molecular Formula
C21H21Cl4N3O2
SMILES
C[C@@H](C(=O)N[C@@H]1CCN(C1)CC2=CC(=C(C=C2)Cl)Cl)NC(=O)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C21H21Cl4N3O2/c1-12(26-21(30)14-3-5-17(23)19(25)9-14)20(29)27-15-6-7-28(11-15)10-13-2-4-16(22)18(24)8-13/h2-5,8-9,12,15H,6-7,10-11H2,1H3,(H,26,30)(H,27,29)/t12-,15+/m0/s1
InChIKey
DWJNKSWNDVMMBK-SWLSCSKDSA-N
Compound name
3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.0388 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.04608 211.2
[M+Na]+ 510.02802 216.9
[M-H]- 486.03152 215.7
[M+NH4]+ 505.07262 219.9
[M+K]+ 526.00196 209.9
[M+H-H2O]+ 470.03606 204.1
[M+HCOO]- 532.03700 210.6
[M+CH3COO]- 546.05265 237.0
[M+Na-2H]- 508.01347 204.3
[M]+ 487.03825 212.7
[M]- 487.03935 212.7
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.