CID 509011

3,4-dichloro-n-[(1s)-1-(hydroxymethyl)-2-[[1-(1-naphthylmethyl)-4-piperidyl]methylamino]-2-oxo-ethyl]benzamide

Structural Information

Molecular Formula
C27H29Cl2N3O3
SMILES
C1CN(CCC1CNC(=O)[C@H](CO)NC(=O)C2=CC(=C(C=C2)Cl)Cl)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C27H29Cl2N3O3/c28-23-9-8-20(14-24(23)29)26(34)31-25(17-33)27(35)30-15-18-10-12-32(13-11-18)16-21-6-3-5-19-4-1-2-7-22(19)21/h1-9,14,18,25,33H,10-13,15-17H2,(H,30,35)(H,31,34)/t25-/m0/s1
InChIKey
YEYLRWFUXPEWJU-VWLOTQADSA-N
Compound name
3,4-dichloro-N-[(2S)-3-hydroxy-1-[[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methylamino]-1-oxopropan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.15857 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.16585 218.2
[M+Na]+ 536.14779 220.6
[M-H]- 512.15129 223.5
[M+NH4]+ 531.19239 223.5
[M+K]+ 552.12173 213.2
[M+H-H2O]+ 496.15583 208.6
[M+HCOO]- 558.15677 222.7
[M+CH3COO]- 572.17242 243.7
[M+Na-2H]- 534.13324 216.2
[M]+ 513.15802 218.0
[M]- 513.15912 218.0
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.