CID 3013367

N-[(1s,2r)-3-[(2-amino-3h-benzimidazol-5-yl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]-2-(2,6-dimethylphenoxy)acetamide

Structural Information

Molecular Formula
C31H39N5O5S
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N=C(N4)N)O
InChI
InChI=1S/C31H39N5O5S/c1-20(2)17-36(42(39,40)24-13-14-25-26(16-24)35-31(32)34-25)18-28(37)27(15-23-11-6-5-7-12-23)33-29(38)19-41-30-21(3)9-8-10-22(30)4/h5-14,16,20,27-28,37H,15,17-19H2,1-4H3,(H,33,38)(H3,32,34,35)/t27-,28+/m0/s1
InChIKey
RNUHAGGSWUVYHF-WUFINQPMSA-N
Compound name
N-[(2S,3R)-4-[(2-amino-3H-benzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.2672 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.27448 239.1
[M+Na]+ 616.25642 239.5
[M-H]- 592.25992 244.8
[M+NH4]+ 611.30102 239.7
[M+K]+ 632.23036 235.9
[M+H-H2O]+ 576.26446 229.2
[M+HCOO]- 638.26540 248.9
[M+CH3COO]- 652.28105 263.9
[M+Na-2H]- 614.24187 237.2
[M]+ 593.26665 243.7
[M]- 593.26775 243.7
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.