CID 16077064

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-benzyl-3-[[4-[2-(4-bromophenyl)oxazol-4-yl]phenyl]sulfonyl-isobutyl-amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C36H40BrN3O8S
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=COC(=N5)C6=CC=C(C=C6)Br
InChI
InChI=1S/C36H40BrN3O8S/c1-23(2)19-40(49(43,44)28-14-10-25(11-15-28)31-21-46-34(38-31)26-8-12-27(37)13-9-26)20-32(41)30(18-24-6-4-3-5-7-24)39-36(42)48-33-22-47-35-29(33)16-17-45-35/h3-15,21,23,29-30,32-33,35,41H,16-20,22H2,1-2H3,(H,39,42)/t29-,30-,32+,33-,35+/m0/s1
InChIKey
ZQHULCIWSWUTFB-IXPUCYLVSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[2-(4-bromophenyl)-1,3-oxazol-4-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

753.17194 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.17922 258.9
[M+Na]+ 776.16116 259.1
[M-H]- 752.16466 276.8
[M+NH4]+ 771.20576 259.2
[M+K]+ 792.13510 256.9
[M+H-H2O]+ 736.16920 260.2
[M+HCOO]- 798.17014 265.2
[M+CH3COO]- 812.18579 275.6
[M+Na-2H]- 774.14661 254.0
[M]+ 753.17139 282.5
[M]- 753.17249 282.5
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.