CID 3008202

[(2s,3r,3as,7ar)-2-methyl-3,3a,4,5,6,7a-hexahydro-2h-furo[2,3-b]pyran-3-yl] n-[(1s,2r)-3-[(4-aminophenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C29H41N3O7S
SMILES
C[C@H]1[C@@H]([C@@H]2CCCO[C@@H]2O1)OC(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CN(CC(C)C)S(=O)(=O)C4=CC=C(C=C4)N)O
InChI
InChI=1S/C29H41N3O7S/c1-19(2)17-32(40(35,36)23-13-11-22(30)12-14-23)18-26(33)25(16-21-8-5-4-6-9-21)31-29(34)39-27-20(3)38-28-24(27)10-7-15-37-28/h4-6,8-9,11-14,19-20,24-28,33H,7,10,15-18,30H2,1-3H3,(H,31,34)/t20-,24-,25-,26+,27-,28+/m0/s1
InChIKey
YNYYDWQLBARVLN-QKULBLGOSA-N
Compound name
[(2S,3R,3aS,7aR)-2-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

575.26654 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.27382 234.8
[M+Na]+ 598.25576 231.4
[M-H]- 574.25926 243.1
[M+NH4]+ 593.30036 236.3
[M+K]+ 614.22970 233.0
[M+H-H2O]+ 558.26380 226.6
[M+HCOO]- 620.26474 241.2
[M+CH3COO]- 634.28039 261.0
[M+Na-2H]- 596.24121 231.6
[M]+ 575.26599 236.4
[M]- 575.26709 236.4
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.