CID 16073988

Carbamic acid, [(1s,2r)-3-[[[3-[[(ethoxycarbonyl)(2-methoxyethyl)amino]methyl]-5-benzofuranyl]sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl ester

Structural Information

Molecular Formula
C36H49N3O11S
SMILES
CCOC(=O)N(CCOC)CC1=COC2=C1C=C(C=C2)S(=O)(=O)N(C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)CC(C)C
InChI
InChI=1S/C36H49N3O11S/c1-5-46-36(42)38(14-16-45-4)20-26-22-48-32-12-11-27(18-29(26)32)51(43,44)39(19-24(2)3)21-31(40)30(17-25-9-7-6-8-10-25)37-35(41)50-33-23-49-34-28(33)13-15-47-34/h6-12,18,22,24,28,30-31,33-34,40H,5,13-17,19-21,23H2,1-4H3,(H,37,41)/t28-,30-,31+,33-,34+/m0/s1
InChIKey
DWTNAMXFRWQPMD-IFOFDEQYSA-N
Compound name
ethyl N-[[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1-benzofuran-3-yl]methyl]-N-(2-methoxyethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.3088 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.31608 265.5
[M+Na]+ 754.29802 270.0
[M-H]- 730.30152 271.3
[M+NH4]+ 749.34262 270.6
[M+K]+ 770.27196 274.4
[M+H-H2O]+ 714.30606 252.6
[M+HCOO]- 776.30700 271.3
[M+CH3COO]- 790.32265 286.9
[M+Na-2H]- 752.28347 283.9
[M]+ 731.30825 297.8
[M]- 731.30935 297.8
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.