CID 3013360

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

Structural Information

Molecular Formula
C31H38N4O5S
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=CN4)O
InChI
InChI=1S/C31H38N4O5S/c1-21(2)17-35(41(38,39)25-13-14-26-27(16-25)33-20-32-26)18-29(36)28(15-24-11-6-5-7-12-24)34-30(37)19-40-31-22(3)9-8-10-23(31)4/h5-14,16,20-21,28-29,36H,15,17-19H2,1-4H3,(H,32,33)(H,34,37)/t28-,29+/m0/s1
InChIKey
DCYJAHVTMMNHTK-URLMMPGGSA-N
Compound name
N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(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

578.2563 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.26358 236.9
[M+Na]+ 601.24552 237.6
[M-H]- 577.24902 242.8
[M+NH4]+ 596.29012 238.5
[M+K]+ 617.21946 233.7
[M+H-H2O]+ 561.25356 226.9
[M+HCOO]- 623.25450 246.4
[M+CH3COO]- 637.27015 257.4
[M+Na-2H]- 599.23097 235.2
[M]+ 578.25575 242.7
[M]- 578.25685 242.7
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.