CID 481241

N-[(2s)-3-[1,3-benzoxazol-2-ylsulfonyl(cyclopentylmethyl)amino]-2-hydroxy-propyl]-n-phenethyl-benzamide

Structural Information

Molecular Formula
C31H35N3O5S
SMILES
C1CCC(C1)CN(C[C@H](CN(CCC2=CC=CC=C2)C(=O)C3=CC=CC=C3)O)S(=O)(=O)C4=NC5=CC=CC=C5O4
InChI
InChI=1S/C31H35N3O5S/c35-27(22-33(20-19-24-11-3-1-4-12-24)30(36)26-15-5-2-6-16-26)23-34(21-25-13-7-8-14-25)40(37,38)31-32-28-17-9-10-18-29(28)39-31/h1-6,9-12,15-18,25,27,35H,7-8,13-14,19-23H2/t27-/m0/s1
InChIKey
URUHAYCEEXWFMK-MHZLTWQESA-N
Compound name
N-[(2S)-3-[1,3-benzoxazol-2-ylsulfonyl(cyclopentylmethyl)amino]-2-hydroxypropyl]-N-(2-phenylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.22974 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.23702 231.9
[M+Na]+ 584.21896 232.3
[M-H]- 560.22246 245.1
[M+NH4]+ 579.26356 236.7
[M+K]+ 600.19290 230.8
[M+H-H2O]+ 544.22700 222.8
[M+HCOO]- 606.22794 245.5
[M+CH3COO]- 620.24359 252.6
[M+Na-2H]- 582.20441 230.7
[M]+ 561.22919 236.9
[M]- 561.23029 236.9
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.