CID 480359

(3r,3as,6ar or 3s,3ar,6as) hexahydrofuro[2,3-b] furan-3-yl-n-((1s,2r)-1-benzyl-3-2,2-dimethyl-4-[(methylsulfonyl) amino]butyl[(4-methoxypheny) sulfonyl] amino-2-hydroxypropyl) carbamate

Structural Information

Molecular Formula
C31H45N3O10S2
SMILES
CC(C)(CCNS(=O)(=O)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)OC
InChI
InChI=1S/C31H45N3O10S2/c1-31(2,15-16-32-45(4,37)38)21-34(46(39,40)24-12-10-23(41-3)11-13-24)19-27(35)26(18-22-8-6-5-7-9-22)33-30(36)44-28-20-43-29-25(28)14-17-42-29/h5-13,25-29,32,35H,14-21H2,1-4H3,(H,33,36)/t25-,26-,27+,28-,29+/m0/s1
InChIKey
KXGJJBDQANHEMB-WNJKUOTESA-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-(methanesulfonamido)-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

683.25464 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.26192 250.9
[M+Na]+ 706.24386 246.0
[M-H]- 682.24736 258.9
[M+NH4]+ 701.28846 250.1
[M+K]+ 722.21780 249.4
[M+H-H2O]+ 666.25190 246.1
[M+HCOO]- 728.25284 254.0
[M+CH3COO]- 742.26849 272.5
[M+Na-2H]- 704.22931 255.9
[M]+ 683.25409 259.0
[M]- 683.25519 259.0
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.