CID 509012

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

Structural Information

Molecular Formula
C24H29Cl2N3O5S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)CN2CCC(CC2)CNC(=O)[C@H](CO)NC(=O)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C24H29Cl2N3O5S/c1-35(33,34)19-5-2-17(3-6-19)14-29-10-8-16(9-11-29)13-27-24(32)22(15-30)28-23(31)18-4-7-20(25)21(26)12-18/h2-7,12,16,22,30H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-/m0/s1
InChIKey
QRTHXEJTKGTAJB-QFIPXVFZSA-N
Compound name
3,4-dichloro-N-[(2S)-3-hydroxy-1-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.1205 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.12778 217.9
[M+Na]+ 564.10972 220.2
[M-H]- 540.11322 223.3
[M+NH4]+ 559.15432 221.8
[M+K]+ 580.08366 214.1
[M+H-H2O]+ 524.11776 210.4
[M+HCOO]- 586.11870 218.3
[M+CH3COO]- 600.13435 244.2
[M+Na-2H]- 562.09517 215.2
[M]+ 541.11995 220.8
[M]- 541.12105 220.8
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.