CID 481232

N-[(2s)-3-[(5-tert-butylisoxazol-3-yl)methylsulfonyl-(cyclopentylmethyl)amino]-2-hydroxy-propyl]-n-phenethyl-benzamide

Structural Information

Molecular Formula
C32H43N3O5S
SMILES
CC(C)(C)C1=CC(=NO1)CS(=O)(=O)N(CC2CCCC2)C[C@H](CN(CCC3=CC=CC=C3)C(=O)C4=CC=CC=C4)O
InChI
InChI=1S/C32H43N3O5S/c1-32(2,3)30-20-28(33-40-30)24-41(38,39)35(21-26-14-10-11-15-26)23-29(36)22-34(19-18-25-12-6-4-7-13-25)31(37)27-16-8-5-9-17-27/h4-9,12-13,16-17,20,26,29,36H,10-11,14-15,18-19,21-24H2,1-3H3/t29-/m0/s1
InChIKey
JNZSALSWTXGMBA-LJAQVGFWSA-N
Compound name
N-[(2S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methylsulfonyl-(cyclopentylmethyl)amino]-2-hydroxypropyl]-N-(2-phenylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

581.29236 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.29964 240.8
[M+Na]+ 604.28158 238.9
[M-H]- 580.28508 252.6
[M+NH4]+ 599.32618 244.2
[M+K]+ 620.25552 238.2
[M+H-H2O]+ 564.28962 231.9
[M+HCOO]- 626.29056 251.6
[M+CH3COO]- 640.30621 257.5
[M+Na-2H]- 602.26703 237.2
[M]+ 581.29181 245.4
[M]- 581.29291 245.4
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.