CID 480350

(3r,3as,6ar or 3s,3ar,6as) hexahydrofuro [2,3-b] furan-3-yl n-((1s,2r)-3-(5-azido-2,2-dimethylpentyl)[(4-methoxyphenyl) sulfonyl] amino-1- benzyl-2-hydroxypropyl) carbamate

Structural Information

Molecular Formula
C31H43N5O8S
SMILES
CC(C)(CCCN=[N+]=[N-])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/C31H43N5O8S/c1-31(2,15-7-16-33-35-32)21-36(45(39,40)24-12-10-23(41-3)11-13-24)19-27(37)26(18-22-8-5-4-6-9-22)34-30(38)44-28-20-43-29-25(28)14-17-42-29/h4-6,8-13,25-29,37H,7,14-21H2,1-3H3,(H,34,38)/t25-,26-,27+,28-,29+/m0/s1
InChIKey
JAILUMXKMYOTAD-WNJKUOTESA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(5-azido-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

645.28326 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.29054 248.8
[M+Na]+ 668.27248 242.4
[M-H]- 644.27598 259.8
[M+NH4]+ 663.31708 249.1
[M+K]+ 684.24642 240.0
[M+H-H2O]+ 628.28052 244.7
[M+HCOO]- 690.28146 262.0
[M+CH3COO]- 704.29711 268.9
[M+Na-2H]- 666.25793 254.5
[M]+ 645.28271 251.8
[M]- 645.28381 251.8
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.