CID 509004

Benzenepropanamide, .alpha.-[(3,4-dichlorobenzoyl)amino]-n-[[1-[(3,4-dichlorophenyl)methyl]-4-piperidinyl]methyl]-4-(1,1-dimethylethoxy)-, (.alpha.s)-

Structural Information

Molecular Formula
C33H37Cl4N3O3
SMILES
CC(C)(C)OC1=CC=C(C=C1)C[C@@H](C(=O)NCC2CCN(CC2)CC3=CC(=C(C=C3)Cl)Cl)NC(=O)C4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C33H37Cl4N3O3/c1-33(2,3)43-25-8-4-21(5-9-25)17-30(39-31(41)24-7-11-27(35)29(37)18-24)32(42)38-19-22-12-14-40(15-13-22)20-23-6-10-26(34)28(36)16-23/h4-11,16,18,22,30H,12-15,17,19-20H2,1-3H3,(H,38,42)(H,39,41)/t30-/m0/s1
InChIKey
YZBSPSBSGINBGV-PMERELPUSA-N
Compound name
3,4-dichloro-N-[(2S)-1-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.1589 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.16618 249.2
[M+Na]+ 686.14812 251.3
[M-H]- 662.15162 255.0
[M+NH4]+ 681.19272 249.3
[M+K]+ 702.12206 244.9
[M+H-H2O]+ 646.15616 239.1
[M+HCOO]- 708.15710 243.1
[M+CH3COO]- 722.17275 268.1
[M+Na-2H]- 684.13357 242.0
[M]+ 663.15835 252.5
[M]- 663.15945 252.5
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.