CID 16077051

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

Structural Information

Molecular Formula
C34H39N3O9S
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=CO6
InChI
InChI=1S/C34H39N3O9S/c1-22(2)18-37(47(40,41)25-12-10-24(11-13-25)28-20-44-32(35-28)30-9-6-15-42-30)19-29(38)27(17-23-7-4-3-5-8-23)36-34(39)46-31-21-45-33-26(31)14-16-43-33/h3-13,15,20,22,26-27,29,31,33,38H,14,16-19,21H2,1-2H3,(H,36,39)/t26-,27-,29+,31-,33+/m0/s1
InChIKey
YNKXCCBOSLZROO-UPSJWVQTSA-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-(furan-2-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

665.2407 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.24798 245.3
[M+Na]+ 688.22992 244.3
[M-H]- 664.23342 264.0
[M+NH4]+ 683.27452 245.5
[M+K]+ 704.20386 250.5
[M+H-H2O]+ 648.23796 243.9
[M+HCOO]- 710.23890 255.8
[M+CH3COO]- 724.25455 267.6
[M+Na-2H]- 686.21537 239.8
[M]+ 665.24015 255.3
[M]- 665.24125 255.3
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.