CID 5743181

(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl {(1s,2r)-1-benzyl-2-hydroxy-3-[{[2-(hydroxymethyl)-1h-benzimidazol-5-yl]sulfonyl}(isobutyl)amino]propyl}carbamate

Structural Information

Molecular Formula
C29H38N4O8S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)N=C(N5)CO
InChI
InChI=1S/C29H38N4O8S/c1-18(2)14-33(42(37,38)20-8-9-22-23(13-20)31-27(16-34)30-22)15-25(35)24(12-19-6-4-3-5-7-19)32-29(36)41-26-17-40-28-21(26)10-11-39-28/h3-9,13,18,21,24-26,28,34-35H,10-12,14-17H2,1-2H3,(H,30,31)(H,32,36)/t21-,24-,25+,26-,28+/m0/s1
InChIKey
KBJHSVSJALDYBS-XGQQOJICSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(hydroxymethyl)-3H-benzimidazol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.241 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.24828 232.5
[M+Na]+ 625.23022 231.1
[M-H]- 601.23372 240.2
[M+NH4]+ 620.27482 234.6
[M+K]+ 641.20416 233.4
[M+H-H2O]+ 585.23826 228.2
[M+HCOO]- 647.23920 238.0
[M+CH3COO]- 661.25485 255.8
[M+Na-2H]- 623.21567 229.4
[M]+ 602.24045 238.6
[M]- 602.24155 238.6
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.