CID 6320443

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-3-[(4-acetylphenyl)sulfonyl-isobutyl-amino]-1-benzyl-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=CC=C(C=C4)C(=O)C
InChI
InChI=1S/C29H38N2O8S/c1-19(2)16-31(40(35,36)23-11-9-22(10-12-23)20(3)32)17-26(33)25(15-21-7-5-4-6-8-21)30-29(34)39-27-18-38-28-24(27)13-14-37-28/h4-12,19,24-28,33H,13-18H2,1-3H3,(H,30,34)/t24-,25-,26+,27-,28+/m0/s1
InChIKey
PLWQGIYNVJSLHC-AJIIGFCHSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-acetylphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

574.23486 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.24214 235.7
[M+Na]+ 597.22408 232.9
[M-H]- 573.22758 245.5
[M+NH4]+ 592.26868 239.5
[M+K]+ 613.19802 235.6
[M+H-H2O]+ 557.23212 229.8
[M+HCOO]- 619.23306 243.5
[M+CH3COO]- 633.24871 256.0
[M+Na-2H]- 595.20953 231.1
[M]+ 574.23431 241.1
[M]- 574.23541 241.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.