CID 16077058

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

Structural Information

Molecular Formula
C37H41N3O10S
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=CC7=C(C=C6)OCO7
InChI
InChI=1S/C37H41N3O10S/c1-23(2)18-40(19-31(41)29(16-24-6-4-3-5-7-24)39-37(42)50-34-21-47-36-28(34)14-15-45-36)51(43,44)27-11-8-25(9-12-27)30-20-46-35(38-30)26-10-13-32-33(17-26)49-22-48-32/h3-13,17,20,23,28-29,31,34,36,41H,14-16,18-19,21-22H2,1-2H3,(H,39,42)/t28-,29-,31+,34-,36+/m0/s1
InChIKey
XNLUWQHSYXSEFP-YXCRSIKPSA-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-(1,3-benzodioxol-5-yl)-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

719.2513 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.25858 261.0
[M+Na]+ 742.24052 266.0
[M-H]- 718.24402 266.0
[M+NH4]+ 737.28512 266.2
[M+K]+ 758.21446 275.4
[M+H-H2O]+ 702.24856 250.9
[M+HCOO]- 764.24950 267.0
[M+CH3COO]- 778.26515 269.9
[M+Na-2H]- 740.22597 272.8
[M]+ 719.25075 290.7
[M]- 719.25185 290.7
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.