CID 480445

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-[(1s,2r)-3-((2h-benzo[3,4-d]1,3-dioxolan-5-ylsulfonyl) {4-[(dimethylamino)carbonylamino]-2,2-dimethylbutyl}amino)-2-hydroxy-1-benzylpropyl] carboxamide

Structural Information

Molecular Formula
C33H46N4O10S
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=CC5=C(C=C4)OCO5
InChI
InChI=1S/C33H46N4O10S/c1-33(2,13-14-34-31(39)36(3)4)20-37(48(41,42)23-10-11-27-28(17-23)46-21-45-27)18-26(38)25(16-22-8-6-5-7-9-22)35-32(40)47-29-19-44-30-24(29)12-15-43-30/h5-11,17,24-26,29-30,38H,12-16,18-21H2,1-4H3,(H,34,39)(H,35,40)/t24-,25-,26+,29-,30+/m0/s1
InChIKey
MJZFHJPITOMODO-UGSBDYSCSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(dimethylcarbamoylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.29346 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.30074 263.7
[M+Na]+ 713.28268 266.4
[M-H]- 689.28618 267.8
[M+NH4]+ 708.32728 268.0
[M+K]+ 729.25662 274.6
[M+H-H2O]+ 673.29072 252.3
[M+HCOO]- 735.29166 268.8
[M+CH3COO]- 749.30731 282.1
[M+Na-2H]- 711.26813 283.1
[M]+ 690.29291 292.8
[M]- 690.29401 292.8
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.