CID 509007

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

Structural Information

Molecular Formula
C23H25Cl2F2N3O3
SMILES
C1CN(CCC1CNC(=O)[C@H](CO)NC(=O)C2=CC(=C(C=C2)Cl)Cl)CC3=CC(=C(C=C3)F)F
InChI
InChI=1S/C23H25Cl2F2N3O3/c24-17-3-2-16(10-18(17)25)22(32)29-21(13-31)23(33)28-11-14-5-7-30(8-6-14)12-15-1-4-19(26)20(27)9-15/h1-4,9-10,14,21,31H,5-8,11-13H2,(H,28,33)(H,29,32)/t21-/m0/s1
InChIKey
GAIALOLPKYFCHA-NRFANRHFSA-N
Compound name
3,4-dichloro-N-[(2S)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylamino]-3-hydroxy-1-oxopropan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.1241 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.13138 212.2
[M+Na]+ 522.11332 216.3
[M-H]- 498.11682 214.9
[M+NH4]+ 517.15792 217.6
[M+K]+ 538.08726 208.7
[M+H-H2O]+ 482.12136 201.8
[M+HCOO]- 544.12230 216.5
[M+CH3COO]- 558.13795 240.8
[M+Na-2H]- 520.09877 207.0
[M]+ 499.12355 210.2
[M]- 499.12465 210.2
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.