CID 3013368

N-(5-{[((2r,3s)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutyl)(isobutyl)amino]sulfonyl}-1h-benzimidazol-2-yl)-4-methoxybenzamide

Structural Information

Molecular Formula
C39H45N5O7S
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)NC(=O)C5=CC=C(C=C5)OC)O
InChI
InChI=1S/C39H45N5O7S/c1-25(2)22-44(23-35(45)34(20-28-12-7-6-8-13-28)40-36(46)24-51-37-26(3)10-9-11-27(37)4)52(48,49)31-18-19-32-33(21-31)42-39(41-32)43-38(47)29-14-16-30(50-5)17-15-29/h6-19,21,25,34-35,45H,20,22-24H2,1-5H3,(H,40,46)(H2,41,42,43,47)/t34-,35+/m0/s1
InChIKey
SAOSNYMYRLVPNK-OIDHKYIRSA-N
Compound name
N-[6-[[(2R,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]-4-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

727.30396 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.31124 264.8
[M+Na]+ 750.29318 261.9
[M-H]- 726.29668 273.2
[M+NH4]+ 745.33778 259.1
[M+K]+ 766.26712 260.4
[M+H-H2O]+ 710.30122 253.5
[M+HCOO]- 772.30216 273.0
[M+CH3COO]- 786.31781 287.2
[M+Na-2H]- 748.27863 263.1
[M]+ 727.30341 271.6
[M]- 727.30451 271.6
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.