CID 3013346

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

Structural Information

Molecular Formula
C30H42N4O6S
SMILES
CC(C)CN1C=NC2=C1C=C(C=C2)S(=O)(=O)N(C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CCOC4)O)CC(C)C
InChI
InChI=1S/C30H42N4O6S/c1-21(2)16-33-20-31-26-11-10-25(15-28(26)33)41(37,38)34(17-22(3)4)18-29(35)27(14-23-8-6-5-7-9-23)32-30(36)40-24-12-13-39-19-24/h5-11,15,20-22,24,27,29,35H,12-14,16-19H2,1-4H3,(H,32,36)/t24-,27-,29+/m0/s1
InChIKey
DYUDLXGJEUXYQC-JPZGVGIDSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[3-(2-methylpropyl)benzimidazol-5-yl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.28253 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.28981 238.9
[M+Na]+ 609.27175 237.6
[M-H]- 585.27525 246.8
[M+NH4]+ 604.31635 241.4
[M+K]+ 625.24569 237.8
[M+H-H2O]+ 569.27979 230.8
[M+HCOO]- 631.28073 247.1
[M+CH3COO]- 645.29638 258.5
[M+Na-2H]- 607.25720 234.3
[M]+ 586.28198 245.6
[M]- 586.28308 245.6
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.