CID 5742975

[(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-4,5-dihydropyrimidin-5-yl)oxy]acetyl]amino]-2-hydroxy-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C33H42N4O7
SMILES
CC1C(C(=NC=N1)C)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/C33H42N4O7/c1-21-31(22(2)35-20-34-21)42-19-30(39)36-25(15-23-9-5-3-6-10-23)17-28(38)27(16-24-11-7-4-8-12-24)37-33(40)44-29-18-43-32-26(29)13-14-41-32/h3-12,20-21,25-29,31-32,38H,13-19H2,1-2H3,(H,36,39)(H,37,40)/t21?,25-,26-,27-,28-,29-,31?,32+/m0/s1
InChIKey
JUUOUAPRMAXXRH-QJIYMPJTSA-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-4,5-dihydropyrimidin-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

606.30536 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.31264 240.0
[M+Na]+ 629.29458 235.3
[M-H]- 605.29808 249.0
[M+NH4]+ 624.33918 238.0
[M+K]+ 645.26852 236.0
[M+H-H2O]+ 589.30262 229.5
[M+HCOO]- 651.30356 248.6
[M+CH3COO]- 665.31921 262.1
[M+Na-2H]- 627.28003 232.9
[M]+ 606.30481 240.5
[M]- 606.30591 240.5
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.