CID 16073985

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl-[3-(methoxymethyl)benzofuran-5-yl]sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C31H40N2O9S
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=C5COC
InChI
InChI=1S/C31H40N2O9S/c1-20(2)15-33(43(36,37)23-9-10-28-25(14-23)22(17-38-3)18-40-28)16-27(34)26(13-21-7-5-4-6-8-21)32-31(35)42-29-19-41-30-24(29)11-12-39-30/h4-10,14,18,20,24,26-27,29-30,34H,11-13,15-17,19H2,1-3H3,(H,32,35)/t24-,26-,27+,29-,30+/m0/s1
InChIKey
NLCVBWLKGOMLBJ-NELFTDMGSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[3-(methoxymethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.2454 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.25268 243.2
[M+Na]+ 639.23462 242.1
[M-H]- 615.23812 255.8
[M+NH4]+ 634.27922 247.3
[M+K]+ 655.20856 246.7
[M+H-H2O]+ 599.24266 240.2
[M+HCOO]- 661.24360 252.5
[M+CH3COO]- 675.25925 262.4
[M+Na-2H]- 637.22007 240.3
[M]+ 616.24485 254.0
[M]- 616.24595 254.0
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.