CID 5743180

(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl (5-{[[(2r,3s)-3-({[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl](isobutyl)amino]sulfonyl}-1h-benzimidazol-2-yl)methyl carbonate

Structural Information

Molecular Formula
C36H46N4O12S
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)COC(=O)O[C@H]6CO[C@@H]7[C@H]6CCO7
InChI
InChI=1S/C36H46N4O12S/c1-21(2)16-40(17-29(41)28(14-22-6-4-3-5-7-22)39-35(42)51-30-18-48-33-24(30)10-12-46-33)53(44,45)23-8-9-26-27(15-23)38-32(37-26)20-50-36(43)52-31-19-49-34-25(31)11-13-47-34/h3-9,15,21,24-25,28-31,33-34,41H,10-14,16-20H2,1-2H3,(H,37,38)(H,39,42)/t24-,25-,28-,29+,30-,31-,33+,34+/m0/s1
InChIKey
XUIJCBAILLGEEW-BTTALRMRSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] [6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]methyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

758.28326 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.29054 252.5
[M+Na]+ 781.27248 255.9
[M-H]- 757.27598 256.0
[M+NH4]+ 776.31708 256.6
[M+K]+ 797.24642 268.4
[M+H-H2O]+ 741.28052 241.3
[M+HCOO]- 803.28146 257.5
[M+CH3COO]- 817.29711 260.6
[M+Na-2H]- 779.25793 258.2
[M]+ 758.28271 276.6
[M]- 758.28381 276.6
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.