CID 5742976

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

Structural Information

Molecular Formula
C35H43N3O6
SMILES
CC1=C(C(=CC=C1)C)NCC(=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
InChI
InChI=1S/C35H43N3O6/c1-23-10-9-11-24(2)33(23)36-21-32(40)37-27(18-25-12-5-3-6-13-25)20-30(39)29(19-26-14-7-4-8-15-26)38-35(41)44-31-22-43-34-28(31)16-17-42-34/h3-15,27-31,34,36,39H,16-22H2,1-2H3,(H,37,40)(H,38,41)/t27-,28-,29-,30-,31-,34+/m0/s1
InChIKey
UGRJYHCGADMBPB-SPRQWYLLSA-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-(2,6-dimethylanilino)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

601.3152 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.32248 244.6
[M+Na]+ 624.30442 239.6
[M-H]- 600.30792 255.8
[M+NH4]+ 619.34902 245.3
[M+K]+ 640.27836 239.5
[M+H-H2O]+ 584.31246 235.2
[M+HCOO]- 646.31340 257.1
[M+CH3COO]- 660.32905 265.3
[M+Na-2H]- 622.28987 237.7
[M]+ 601.31465 244.1
[M]- 601.31575 244.1
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.