CID 509018

3-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=CSC=C2)CC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C21H25Cl2N3O3S/c22-17-2-1-15(9-18(17)23)11-26-6-3-14(4-7-26)10-24-21(29)19(12-27)25-20(28)16-5-8-30-13-16/h1-2,5,8-9,13-14,19,27H,3-4,6-7,10-12H2,(H,24,29)(H,25,28)/t19-/m0/s1
InChIKey
SQTKFKLRBUVYQA-IBGZPJMESA-N
Compound name
N-[(2S)-1-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methylamino]-3-hydroxy-1-oxopropan-2-yl]thiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.09937 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.10665 206.2
[M+Na]+ 492.08859 209.0
[M-H]- 468.09209 211.9
[M+NH4]+ 487.13319 215.1
[M+K]+ 508.06253 202.2
[M+H-H2O]+ 452.09663 199.2
[M+HCOO]- 514.09757 209.1
[M+CH3COO]- 528.11322 230.3
[M+Na-2H]- 490.07404 200.8
[M]+ 469.09882 207.5
[M]- 469.09992 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.