CID 5742980

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2s,4s)-4-[[2-(4-amino-2,6-dimethyl-phenyl)sulfinylacetyl]amino]-1-benzyl-2-hydroxy-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C35H43N3O7S
SMILES
CC1=CC(=CC(=C1S(=O)CC(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)C)N
InChI
InChI=1S/C35H43N3O7S/c1-22-15-26(36)16-23(2)33(22)46(42)21-32(40)37-27(17-24-9-5-3-6-10-24)19-30(39)29(18-25-11-7-4-8-12-25)38-35(41)45-31-20-44-34-28(31)13-14-43-34/h3-12,15-16,27-31,34,39H,13-14,17-21,36H2,1-2H3,(H,37,40)(H,38,41)/t27-,28-,29-,30-,31-,34+,46?/m0/s1
InChIKey
QLAHSWUJYMSLIK-UFZAGWHOSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S,5S)-5-[[2-(4-amino-2,6-dimethylphenyl)sulfinylacetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

649.28217 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.28945 253.9
[M+Na]+ 672.27139 249.5
[M-H]- 648.27489 264.7
[M+NH4]+ 667.31599 253.3
[M+K]+ 688.24533 250.1
[M+H-H2O]+ 632.27943 246.4
[M+HCOO]- 694.28037 260.9
[M+CH3COO]- 708.29602 272.2
[M+Na-2H]- 670.25684 245.5
[M]+ 649.28162 256.0
[M]- 649.28272 256.0
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.