CID 16077046

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[4-[4-[[(2r,3s)-3-[[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenyl-butyl]-isobutyl-sulfamoyl]phenyl]-1h-imidazol-2-yl]carbamate

Structural Information

Molecular Formula
C37H47N5O11S
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=CC=C(C=C4)C5=CN=C(N5)NC(=O)O[C@H]6CO[C@@H]7[C@H]6CCO7
InChI
InChI=1S/C37H47N5O11S/c1-22(2)18-42(19-30(43)28(16-23-6-4-3-5-7-23)40-36(44)52-31-20-50-33-26(31)12-14-48-33)54(46,47)25-10-8-24(9-11-25)29-17-38-35(39-29)41-37(45)53-32-21-51-34-27(32)13-15-49-34/h3-11,17,22,26-28,30-34,43H,12-16,18-21H2,1-2H3,(H,40,44)(H2,38,39,41,45)/t26-,27-,28-,30+,31-,32-,33+,34+/m0/s1
InChIKey
QJYBHAVREITCSS-IGMQBDGLSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[5-[4-[[(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]phenyl]-1H-imidazol-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

769.29926 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.30654 260.7
[M+Na]+ 792.28848 264.1
[M-H]- 768.29198 264.3
[M+NH4]+ 787.33308 265.0
[M+K]+ 808.26242 277.4
[M+H-H2O]+ 752.29652 248.1
[M+HCOO]- 814.29746 265.6
[M+CH3COO]- 828.31311 268.4
[M+Na-2H]- 790.27393 269.0
[M]+ 769.29871 287.3
[M]- 769.29981 287.3
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.