CID 3013378

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

Structural Information

Molecular Formula
C39H46N4O5S
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=CN4CCC5=CC=CC=C5)O
InChI
InChI=1S/C39H46N4O5S/c1-28(2)24-43(49(46,47)33-18-19-34-36(23-33)42(27-40-34)21-20-31-14-7-5-8-15-31)25-37(44)35(22-32-16-9-6-10-17-32)41-38(45)26-48-39-29(3)12-11-13-30(39)4/h5-19,23,27-28,35,37,44H,20-22,24-26H2,1-4H3,(H,41,45)/t35-,37+/m0/s1
InChIKey
FZGJUXWTNYMPIO-YBZKQSBQSA-N
Compound name
2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[3-(2-phenylethyl)benzimidazol-5-yl]sulfonylamino]-1-phenylbutan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.3189 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.32618 262.9
[M+Na]+ 705.30812 261.9
[M-H]- 681.31162 272.2
[M+NH4]+ 700.35272 260.2
[M+K]+ 721.28206 257.8
[M+H-H2O]+ 665.31616 250.7
[M+HCOO]- 727.31710 272.0
[M+CH3COO]- 741.33275 278.4
[M+Na-2H]- 703.29357 259.9
[M]+ 682.31835 270.2
[M]- 682.31945 270.2
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.