CID 5742972

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

Structural Information

Molecular Formula
C35H42N2O8
SMILES
CC1=C(C(=CC=C1)CO)OCC(=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/C35H42N2O8/c1-23-9-8-14-26(20-38)33(23)43-22-32(40)36-27(17-24-10-4-2-5-11-24)19-30(39)29(18-25-12-6-3-7-13-25)37-35(41)45-31-21-44-34-28(31)15-16-42-34/h2-14,27-31,34,38-39H,15-22H2,1H3,(H,36,40)(H,37,41)/t27-,28-,29-,30-,31-,34+/m0/s1
InChIKey
JKQCAXIOSJLOAB-SPRQWYLLSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S,5S)-3-hydroxy-5-[[2-[2-(hydroxymethyl)-6-methylphenoxy]acetyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.2941 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.30138 244.8
[M+Na]+ 641.28332 239.5
[M-H]- 617.28682 254.8
[M+NH4]+ 636.32792 244.2
[M+K]+ 657.25726 240.4
[M+H-H2O]+ 601.29136 235.8
[M+HCOO]- 663.29230 255.1
[M+CH3COO]- 677.30795 262.6
[M+Na-2H]- 639.26877 237.5
[M]+ 618.29355 245.9
[M]- 618.29465 245.9
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.