CID 480382

(3r,3as,6ar or 3ar,6as) hexahydrofuro [2,3-b] furan-3-yl, n-((1s,2r)-1-benzyl-2-hydroxy-3-5-[(isopropoxycarbonyl) amino]-2,2-dimethylpentyl [(4-methoxyphenyl) sulfonuyl] aminopropyl) carbamate

Structural Information

Molecular Formula
C35H51N3O10S
SMILES
CC(C)OC(=O)NCCCC(C)(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=CC(=C4)OC
InChI
InChI=1S/C35H51N3O10S/c1-24(2)47-33(40)36-17-10-16-35(3,4)23-38(49(42,43)27-14-9-13-26(20-27)44-5)21-30(39)29(19-25-11-7-6-8-12-25)37-34(41)48-31-22-46-32-28(31)15-18-45-32/h6-9,11-14,20,24,28-32,39H,10,15-19,21-23H2,1-5H3,(H,36,40)(H,37,41)/t28-,29-,30+,31-,32+/m0/s1
InChIKey
OIQFPFXQJNONLR-FXSYQQGGSA-N
Compound name
propan-2-yl N-[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(3-methoxyphenyl)sulfonylamino]-4,4-dimethylpentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.3295 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.33678 261.6
[M+Na]+ 728.31872 254.2
[M-H]- 704.32222 270.0
[M+NH4]+ 723.36332 259.4
[M+K]+ 744.29266 259.4
[M+H-H2O]+ 688.32676 255.3
[M+HCOO]- 750.32770 267.2
[M+CH3COO]- 764.34335 281.2
[M+Na-2H]- 726.30417 281.2
[M]+ 705.32895 270.0
[M]- 705.33005 270.0
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.