CID 11556024

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

Structural Information

Molecular Formula
C29H38N2O8S
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)OCC5
InChI
InChI=1S/C29H38N2O8S/c1-19(2)16-31(40(34,35)22-8-9-26-21(15-22)10-12-36-26)17-25(32)24(14-20-6-4-3-5-7-20)30-29(33)39-27-18-38-28-23(27)11-13-37-28/h3-9,15,19,23-25,27-28,32H,10-14,16-18H2,1-2H3,(H,30,33)/t23-,24-,25+,27-,28+/m0/s1
InChIKey
RNDKKGYRDCATKM-DEDGPGFPSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.23486 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.24214 231.9
[M+Na]+ 597.22408 229.7
[M-H]- 573.22758 243.6
[M+NH4]+ 592.26868 237.5
[M+K]+ 613.19802 233.7
[M+H-H2O]+ 557.23212 229.3
[M+HCOO]- 619.23306 239.1
[M+CH3COO]- 633.24871 254.3
[M+Na-2H]- 595.20953 228.5
[M]+ 574.23431 237.9
[M]- 574.23541 237.9
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.