CID 16073972

Carbamic acid, [(1s,2r)-3-[[[3-[[[(1,1-dimethylethoxy)carbonyl]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
C35H47N3O10S
SMILES
CC(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)OC=C5CNC(=O)OC(C)(C)C
InChI
InChI=1S/C35H47N3O10S/c1-22(2)18-38(49(42,43)25-11-12-30-27(16-25)24(20-45-30)17-36-33(40)48-35(3,4)5)19-29(39)28(15-23-9-7-6-8-10-23)37-34(41)47-31-21-46-32-26(31)13-14-44-32/h6-12,16,20,22,26,28-29,31-32,39H,13-15,17-19,21H2,1-5H3,(H,36,40)(H,37,41)/t26-,28-,29+,31-,32+/m0/s1
InChIKey
BZEFKFLWPFEJNU-DNGPENNUSA-N
Compound name
tert-butyl 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]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

701.2982 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.30548 259.5
[M+Na]+ 724.28742 265.0
[M-H]- 700.29092 265.0
[M+NH4]+ 719.33202 264.8
[M+K]+ 740.26136 269.3
[M+H-H2O]+ 684.29546 257.4
[M+HCOO]- 746.29640 265.6
[M+CH3COO]- 760.31205 279.8
[M+Na-2H]- 722.27287 277.2
[M]+ 701.29765 290.7
[M]- 701.29875 290.7
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.