CID 481227

N-((2s)-3-{(cyclopentylmethyl)[(imidazol-4-ylmethyl)sulfonyl]amino}-2-hydroxypropyl)phenyl-n-(2-phenylethyl)carboxamide

Structural Information

Molecular Formula
C28H36N4O4S
SMILES
C1CCC(C1)CN(C[C@H](CN(CCC2=CC=CC=C2)C(=O)C3=CC=CC=C3)O)S(=O)(=O)CC4=CN=CN4
InChI
InChI=1S/C28H36N4O4S/c33-27(20-32(18-24-11-7-8-12-24)37(35,36)21-26-17-29-22-30-26)19-31(16-15-23-9-3-1-4-10-23)28(34)25-13-5-2-6-14-25/h1-6,9-10,13-14,17,22,24,27,33H,7-8,11-12,15-16,18-21H2,(H,29,30)/t27-/m0/s1
InChIKey
FFOHCFFGDXWQSX-MHZLTWQESA-N
Compound name
N-[(2S)-3-[cyclopentylmethyl(1H-imidazol-5-ylmethylsulfonyl)amino]-2-hydroxypropyl]-N-(2-phenylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.2457 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.25298 222.3
[M+Na]+ 547.23492 220.6
[M-H]- 523.23842 231.1
[M+NH4]+ 542.27952 227.0
[M+K]+ 563.20886 217.3
[M+H-H2O]+ 507.24296 212.2
[M+HCOO]- 569.24390 234.0
[M+CH3COO]- 583.25955 243.3
[M+Na-2H]- 545.22037 218.7
[M]+ 524.24515 222.7
[M]- 524.24625 222.7
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.