CID 480351

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

Structural Information

Molecular Formula
C31H45N3O8S
SMILES
CC(C)(CCCN)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/C31H45N3O8S/c1-31(2,15-7-16-32)21-34(43(37,38)24-12-10-23(39-3)11-13-24)19-27(35)26(18-22-8-5-4-6-9-22)33-30(36)42-28-20-41-29-25(28)14-17-40-29/h4-6,8-13,25-29,35H,7,14-21,32H2,1-3H3,(H,33,36)/t25-,26-,27+,28-,29+/m0/s1
InChIKey
QIGLOGBYQXWRCE-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-amino-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

619.2927 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.29998 243.5
[M+Na]+ 642.28192 239.3
[M-H]- 618.28542 252.2
[M+NH4]+ 637.32652 245.1
[M+K]+ 658.25586 241.8
[M+H-H2O]+ 602.28996 237.1
[M+HCOO]- 664.29090 251.3
[M+CH3COO]- 678.30655 265.8
[M+Na-2H]- 640.26737 242.4
[M]+ 619.29215 249.1
[M]- 619.29325 249.1
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.