CID 16073989

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

Structural Information

Molecular Formula
C29H37N3O8S
SMILES
CC1=NOC2=C1C=C(C=C2)S(=O)(=O)N(C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)CC(C)C
InChI
InChI=1S/C29H37N3O8S/c1-18(2)15-32(41(35,36)21-9-10-26-23(14-21)19(3)31-40-26)16-25(33)24(13-20-7-5-4-6-8-20)30-29(34)39-27-17-38-28-22(27)11-12-37-28/h4-10,14,18,22,24-25,27-28,33H,11-13,15-17H2,1-3H3,(H,30,34)/t22-,24-,25+,27-,28+/m0/s1
InChIKey
WQXGZBOADQKCAC-RQPPUJIYSA-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-methyl-1,2-benzoxazol-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

587.23016 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.23744 235.4
[M+Na]+ 610.21938 235.6
[M-H]- 586.22288 247.4
[M+NH4]+ 605.26398 239.6
[M+K]+ 626.19332 239.5
[M+H-H2O]+ 570.22742 231.9
[M+HCOO]- 632.22836 244.1
[M+CH3COO]- 646.24401 257.4
[M+Na-2H]- 608.20483 232.4
[M]+ 587.22961 244.8
[M]- 587.23071 244.8
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.