CID 5495875

(2s)-n-[(3r)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-(phenylcarbamoylamino)propanamide

Structural Information

Molecular Formula
C21H24Cl2N4O2
SMILES
C[C@@H](C(=O)N[C@@H]1CCN(C1)CC2=CC(=C(C=C2)Cl)Cl)NC(=O)NC3=CC=CC=C3
InChI
InChI=1S/C21H24Cl2N4O2/c1-14(24-21(29)26-16-5-3-2-4-6-16)20(28)25-17-9-10-27(13-17)12-15-7-8-18(22)19(23)11-15/h2-8,11,14,17H,9-10,12-13H2,1H3,(H,25,28)(H2,24,26,29)/t14-,17+/m0/s1
InChIKey
NVCDGNVMZIDYCC-WMLDXEAASA-N
Compound name
(2S)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-(phenylcarbamoylamino)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.12762 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.13490 203.9
[M+Na]+ 457.11684 207.4
[M-H]- 433.12034 210.9
[M+NH4]+ 452.16144 213.8
[M+K]+ 473.09078 200.9
[M+H-H2O]+ 417.12488 195.0
[M+HCOO]- 479.12582 215.2
[M+CH3COO]- 493.14147 231.2
[M+Na-2H]- 455.10229 201.0
[M]+ 434.12707 203.9
[M]- 434.12817 203.9
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.