CID 16077048

[(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-[4-(2-methyloxazol-4-yl)phenyl]sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C31H39N3O8S
SMILES
CC1=NC(=CO1)C2=CC=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/C31H39N3O8S/c1-20(2)16-34(43(37,38)24-11-9-23(10-12-24)27-18-40-21(3)32-27)17-28(35)26(15-22-7-5-4-6-8-22)33-31(36)42-29-19-41-30-25(29)13-14-39-30/h4-12,18,20,25-26,28-30,35H,13-17,19H2,1-3H3,(H,33,36)/t25-,26-,28+,29-,30+/m0/s1
InChIKey
FKBHQLWEVWQAGL-WWHWENCNSA-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-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

613.2458 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.25308 241.3
[M+Na]+ 636.23502 239.8
[M-H]- 612.23852 255.1
[M+NH4]+ 631.27962 243.0
[M+K]+ 652.20896 243.7
[M+H-H2O]+ 596.24306 236.9
[M+HCOO]- 658.24400 249.7
[M+CH3COO]- 672.25965 261.5
[M+Na-2H]- 634.22047 236.1
[M]+ 613.24525 248.6
[M]- 613.24635 248.6
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

patents stripe