CID 16073997

[(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-(isopropylsulfanylmethyl)-1,2-benzoxazol-5-yl]sulfonyl]amino]propyl]carbamate

Structural Information

Molecular Formula
C32H43N3O8S2
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=CC5=C(C=C4)ON=C5CSC(C)C
InChI
InChI=1S/C32H43N3O8S2/c1-20(2)16-35(45(38,39)23-10-11-29-25(15-23)27(34-43-29)19-44-21(3)4)17-28(36)26(14-22-8-6-5-7-9-22)33-32(37)42-30-18-41-31-24(30)12-13-40-31/h5-11,15,20-21,24,26,28,30-31,36H,12-14,16-19H2,1-4H3,(H,33,37)/t24-,26-,28+,30-,31+/m0/s1
InChIKey
FIJUTYCOORGGCP-OGDVMOLWSA-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-[[3-(propan-2-ylsulfanylmethyl)-1,2-benzoxazol-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

661.24915 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.25643 252.7
[M+Na]+ 684.23837 251.5
[M-H]- 660.24187 263.4
[M+NH4]+ 679.28297 254.5
[M+K]+ 700.21231 255.2
[M+H-H2O]+ 644.24641 250.7
[M+HCOO]- 706.24735 255.3
[M+CH3COO]- 720.26300 268.8
[M+Na-2H]- 682.22382 249.3
[M]+ 661.24860 263.7
[M]- 661.24970 263.7
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.