CID 5743177

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

Structural Information

Molecular Formula
C30H40N4O8S
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=CN5CCO
InChI
InChI=1S/C30H40N4O8S/c1-20(2)16-34(43(38,39)22-8-9-24-26(15-22)33(11-12-35)19-31-24)17-27(36)25(14-21-6-4-3-5-7-21)32-30(37)42-28-18-41-29-23(28)10-13-40-29/h3-9,15,19-20,23,25,27-29,35-36H,10-14,16-18H2,1-2H3,(H,32,37)/t23-,25-,27+,28-,29+/m0/s1
InChIKey
NFAJFZYVXSPIRG-VUVYICQDSA-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-[[3-(2-hydroxyethyl)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

616.2567 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.26398 237.8
[M+Na]+ 639.24592 236.4
[M-H]- 615.24942 246.6
[M+NH4]+ 634.29052 240.0
[M+K]+ 655.21986 239.1
[M+H-H2O]+ 599.25396 233.1
[M+HCOO]- 661.25490 244.4
[M+CH3COO]- 675.27055 260.2
[M+Na-2H]- 637.23137 234.4
[M]+ 616.25615 245.7
[M]- 616.25725 245.7
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.