CID 3013347

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

Structural Information

Molecular Formula
C34H42N4O6S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC4=C(C=C3)N=CN4CCC5=CC=CC=C5
InChI
InChI=1S/C34H42N4O6S/c1-25(2)21-38(22-33(39)31(19-27-11-7-4-8-12-27)36-34(40)44-28-16-18-43-23-28)45(41,42)29-13-14-30-32(20-29)37(24-35-30)17-15-26-9-5-3-6-10-26/h3-14,20,24-25,28,31,33,39H,15-19,21-23H2,1-2H3,(H,36,40)/t28-,31-,33+/m0/s1
InChIKey
YIGSWQONGAIPCG-WJSKADRVSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[3-(2-phenylethyl)benzimidazol-5-yl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.28253 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.28981 246.2
[M+Na]+ 657.27175 244.4
[M-H]- 633.27525 256.8
[M+NH4]+ 652.31635 246.1
[M+K]+ 673.24569 243.6
[M+H-H2O]+ 617.27979 236.9
[M+HCOO]- 679.28073 255.3
[M+CH3COO]- 693.29638 264.9
[M+Na-2H]- 655.25720 243.1
[M]+ 634.28198 251.9
[M]- 634.28308 251.9
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.