CID 3013376

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

Structural Information

Molecular Formula
C35H46N4O5S
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=CN4CC(C)C)O
InChI
InChI=1S/C35H46N4O5S/c1-24(2)19-38-23-36-30-16-15-29(18-32(30)38)45(42,43)39(20-25(3)4)21-33(40)31(17-28-13-8-7-9-14-28)37-34(41)22-44-35-26(5)11-10-12-27(35)6/h7-16,18,23-25,31,33,40H,17,19-22H2,1-6H3,(H,37,41)/t31-,33+/m0/s1
InChIKey
GTUITPLMGLBSLC-CQTOTRCISA-N
Compound name
2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[3-(2-methylpropyl)benzimidazol-5-yl]sulfonylamino]-1-phenylbutan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.3189 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.32618 253.8
[M+Na]+ 657.30812 253.5
[M-H]- 633.31162 260.7
[M+NH4]+ 652.35272 253.9
[M+K]+ 673.28206 250.5
[M+H-H2O]+ 617.31616 243.3
[M+HCOO]- 679.31710 262.3
[M+CH3COO]- 693.33275 272.4
[M+Na-2H]- 655.29357 249.2
[M]+ 634.31835 262.4
[M]- 634.31945 262.4
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.