CID 15957882

[(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)phenyl]sulfonyl-isobutyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C28H38N2O8S
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=CC=CC(=C4)CO
InChI
InChI=1S/C28H38N2O8S/c1-19(2)15-30(39(34,35)22-10-6-9-21(13-22)17-31)16-25(32)24(14-20-7-4-3-5-8-20)29-28(33)38-26-18-37-27-23(26)11-12-36-27/h3-10,13,19,23-27,31-32H,11-12,14-18H2,1-2H3,(H,29,33)/t23-,24-,25+,26-,27+/m0/s1
InChIKey
IJZXHSDYGVTNGT-UIPNDDLNSA-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)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.23486 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.24214 230.9
[M+Na]+ 585.22408 228.2
[M-H]- 561.22758 239.5
[M+NH4]+ 580.26868 234.7
[M+K]+ 601.19802 230.2
[M+H-H2O]+ 545.23212 225.0
[M+HCOO]- 607.23306 238.5
[M+CH3COO]- 621.24871 250.9
[M+Na-2H]- 583.20953 227.5
[M]+ 562.23431 235.5
[M]- 562.23541 235.5
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.