CID 480368

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

Structural Information

Molecular Formula
C33H48N4O9S
SMILES
CC(C)(CCNC(=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/C33H48N4O9S/c1-33(2,16-17-34-31(39)36(3)4)22-37(47(41,42)25-13-11-24(43-5)12-14-25)20-28(38)27(19-23-9-7-6-8-10-23)35-32(40)46-29-21-45-30-26(29)15-18-44-30/h6-14,26-30,38H,15-22H2,1-5H3,(H,34,39)(H,35,40)/t26-,27-,28+,29-,30+/m0/s1
InChIKey
YPORJMWAZBIPQM-FVYAUOJASA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-(dimethylcarbamoylamino)-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.3142 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.32148 254.9
[M+Na]+ 699.30342 248.4
[M-H]- 675.30692 265.0
[M+NH4]+ 694.34802 254.4
[M+K]+ 715.27736 253.8
[M+H-H2O]+ 659.31146 248.3
[M+HCOO]- 721.31240 263.4
[M+CH3COO]- 735.32805 280.8
[M+Na-2H]- 697.28887 254.6
[M]+ 676.31365 262.4
[M]- 676.31475 262.4
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.