CID 15956066

Carbamic acid, [(1s,2r)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-[[4-(2-naphthalenylmethoxy)phenyl]methyl]propyl]-, (3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl ester

Structural Information

Molecular Formula
C39H44N2O10S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCC2=CC3=CC=CC=C3C=C2)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)S(=O)(=O)C6=CC7=C(C=C6)OCO7
InChI
InChI=1S/C39H44N2O10S/c1-25(2)20-41(52(44,45)31-13-14-35-36(19-31)50-24-49-35)21-34(42)33(40-39(43)51-37-23-48-38-32(37)15-16-46-38)18-26-8-11-30(12-9-26)47-22-27-7-10-28-5-3-4-6-29(28)17-27/h3-14,17,19,25,32-34,37-38,42H,15-16,18,20-24H2,1-2H3,(H,40,43)/t32-,33-,34+,37-,38+/m0/s1
InChIKey
WIRWUPUEVVRNHB-LZJGKGRYSA-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(2-methylpropyl)amino]-3-hydroxy-1-[4-(naphthalen-2-ylmethoxy)phenyl]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

732.27167 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.27895 255.3
[M+Na]+ 755.26089 251.6
[M-H]- 731.26439 270.8
[M+NH4]+ 750.30549 253.5
[M+K]+ 771.23483 258.2
[M+H-H2O]+ 715.26893 253.0
[M+HCOO]- 777.26987 259.6
[M+CH3COO]- 791.28552 283.0
[M+Na-2H]- 753.24634 285.6
[M]+ 732.27112 264.3
[M]- 732.27222 264.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe