CID 16077063

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

Structural Information

Molecular Formula
C34H39N3O8S2
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=CS6
InChI
InChI=1S/C34H39N3O8S2/c1-22(2)18-37(47(40,41)25-12-10-24(11-13-25)28-20-43-32(35-28)31-9-6-16-46-31)19-29(38)27(17-23-7-4-3-5-8-23)36-34(39)45-30-21-44-33-26(30)14-15-42-33/h3-13,16,20,22,26-27,29-30,33,38H,14-15,17-19,21H2,1-2H3,(H,36,39)/t26-,27-,29+,30-,33+/m0/s1
InChIKey
FQKLKFZXJXYQEU-JZEKDZBESA-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-[2-methylpropyl-[4-(2-thiophen-2-yl-1,3-oxazol-4-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

681.21783 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.22511 250.5
[M+Na]+ 704.20705 250.6
[M-H]- 680.21055 268.2
[M+NH4]+ 699.25165 252.4
[M+K]+ 720.18099 254.9
[M+H-H2O]+ 664.21509 250.0
[M+HCOO]- 726.21603 258.1
[M+CH3COO]- 740.23168 255.8
[M+Na-2H]- 702.19250 245.7
[M]+ 681.21728 260.4
[M]- 681.21838 260.4
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.