CID 509016

2-thiophenecarboxamide, n-[(1s)-2-[[[1-[(3,4-dichlorophenyl)methyl]-4-piperidinyl]methyl]amino]-1-(hydroxymethyl)-2-oxoethyl]-

Structural Information

Molecular Formula
C21H25Cl2N3O3S
SMILES
C1CN(CCC1CNC(=O)[C@H](CO)NC(=O)C2=CC=CS2)CC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C21H25Cl2N3O3S/c22-16-4-3-15(10-17(16)23)12-26-7-5-14(6-8-26)11-24-20(28)18(13-27)25-21(29)19-2-1-9-30-19/h1-4,9-10,14,18,27H,5-8,11-13H2,(H,24,28)(H,25,29)/t18-/m0/s1
InChIKey
ISBZRCDQLNMHOR-SFHVURJKSA-N
Compound name
N-[(2S)-1-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methylamino]-3-hydroxy-1-oxopropan-2-yl]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.09937 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.106646 206.2
[M+Na]+ 492.088588 209.0
[M-H]- 468.092094 211.9
[M+NH4]+ 487.133193 215.1
[M+K]+ 508.062528 202.2
[M+H-H2O]+ 452.096630 199.2
[M+HCOO]- 514.097571 209.1
[M+CH3COO]- 528.113221 230.3
[M+Na-2H]- 490.074036 200.8
[M]+ 469.09882142 207.5
[M]- 469.09991858 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.