CID 480660

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-3-[1,3-benzodioxol-5-ylsulfonyl-[4-[[2-(dimethylcarbamoylamino)acetyl]amino]-2,2-dimethyl-butyl]amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C35H49N5O11S
SMILES
CC(C)(CCNC(=O)CNC(=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/C35H49N5O11S/c1-35(2,13-14-36-31(42)18-37-33(43)39(3)4)21-40(52(45,46)24-10-11-28-29(17-24)50-22-49-28)19-27(41)26(16-23-8-6-5-7-9-23)38-34(44)51-30-20-48-32-25(30)12-15-47-32/h5-11,17,25-27,30,32,41H,12-16,18-22H2,1-4H3,(H,36,42)(H,37,43)(H,38,44)/t25-,26-,27+,30-,32+/m0/s1
InChIKey
IMVNCIPGTMABJY-LHUZQKNCSA-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-[[2-(dimethylcarbamoylamino)acetyl]amino]-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

747.31494 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.32222 273.2
[M+Na]+ 770.30416 274.9
[M-H]- 746.30766 277.8
[M+NH4]+ 765.34876 277.5
[M+K]+ 786.27810 284.0
[M+H-H2O]+ 730.31220 261.3
[M+HCOO]- 792.31314 278.0
[M+CH3COO]- 806.32879 280.6
[M+Na-2H]- 768.28961 295.1
[M]+ 747.31439 304.9
[M]- 747.31549 304.9
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.