CID 480370

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

Structural Information

Molecular Formula
C34H50N4O9S
SMILES
CC(C)(CCCNC(=O)N(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=C(C=C4)OC
InChI
InChI=1S/C34H50N4O9S/c1-34(2,17-9-18-35-32(40)37(3)4)23-38(48(42,43)26-14-12-25(44-5)13-15-26)21-29(39)28(20-24-10-7-6-8-11-24)36-33(41)47-30-22-46-31-27(30)16-19-45-31/h6-8,10-15,27-31,39H,9,16-23H2,1-5H3,(H,35,40)(H,36,41)/t27-,28-,29+,30-,31+/m0/s1
InChIKey
ULDIDBIGLVHASW-XVEIJSAGSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[5-(dimethylcarbamoylamino)-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

690.32983 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.33711 258.9
[M+Na]+ 713.31905 251.9
[M-H]- 689.32255 268.7
[M+NH4]+ 708.36365 257.8
[M+K]+ 729.29299 257.2
[M+H-H2O]+ 673.32709 252.1
[M+HCOO]- 735.32803 267.0
[M+CH3COO]- 749.34368 283.5
[M+Na-2H]- 711.30450 258.2
[M]+ 690.32928 266.7
[M]- 690.33038 266.7
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.