CID 16073986

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

Structural Information

Molecular Formula
C30H38N2O9S
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=C5CO
InChI
InChI=1S/C30H38N2O9S/c1-19(2)14-32(42(36,37)22-8-9-27-24(13-22)21(16-33)17-39-27)15-26(34)25(12-20-6-4-3-5-7-20)31-30(35)41-28-18-40-29-23(28)10-11-38-29/h3-9,13,17,19,23,25-26,28-29,33-34H,10-12,14-16,18H2,1-2H3,(H,31,35)/t23-,25-,26+,28-,29+/m0/s1
InChIKey
NGBVPRWQIWFQMM-HFFRPIHESA-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-(hydroxymethyl)-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

602.2298 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.23708 237.8
[M+Na]+ 625.21902 236.6
[M-H]- 601.22252 249.2
[M+NH4]+ 620.26362 241.7
[M+K]+ 641.19296 240.8
[M+H-H2O]+ 585.22706 235.1
[M+HCOO]- 647.22800 246.0
[M+CH3COO]- 661.24365 258.1
[M+Na-2H]- 623.20447 235.2
[M]+ 602.22925 246.7
[M]- 602.23035 246.7
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.