CID 5742994

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

Structural Information

Molecular Formula
C36H42N4O8
SMILES
CC1=CC2=C(C(=C1OCC(=O)N[C@@H](CC3=CC=CC=C3)C[C@@H]([C@H](CC4=CC=CC=C4)NC(=O)O[C@H]5CO[C@@H]6[C@H]5CCO6)O)C)NC(=O)N2
InChI
InChI=1S/C36H42N4O8/c1-21-15-28-32(40-35(43)38-28)22(2)33(21)46-20-31(42)37-25(16-23-9-5-3-6-10-23)18-29(41)27(17-24-11-7-4-8-12-24)39-36(44)48-30-19-47-34-26(30)13-14-45-34/h3-12,15,25-27,29-30,34,41H,13-14,16-20H2,1-2H3,(H,37,42)(H,39,44)(H2,38,40,43)/t25-,26-,27-,29-,30-,34+/m0/s1
InChIKey
OIDYREYLQUGGIX-SUIWOIIRSA-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-[(4,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

658.3003 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.30758 244.6
[M+Na]+ 681.28952 241.4
[M-H]- 657.29302 254.2
[M+NH4]+ 676.33412 242.5
[M+K]+ 697.26346 241.7
[M+H-H2O]+ 641.29756 237.1
[M+HCOO]- 703.29850 252.7
[M+CH3COO]- 717.31415 268.4
[M+Na-2H]- 679.27497 257.4
[M]+ 658.29975 246.9
[M]- 658.30085 246.9
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.