CID 5743003

[(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-dimethyl-4-(4-oxooxazolidin-3-yl)phenoxy]acetyl]amino]-2-hydroxy-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C38H45N3O9
SMILES
CC1=CC(=CC(=C1OCC(=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)N6COCC6=O
InChI
InChI=1S/C38H45N3O9/c1-24-15-29(41-23-46-22-35(41)44)16-25(2)36(24)48-21-34(43)39-28(17-26-9-5-3-6-10-26)19-32(42)31(18-27-11-7-4-8-12-27)40-38(45)50-33-20-49-37-30(33)13-14-47-37/h3-12,15-16,28,30-33,37,42H,13-14,17-23H2,1-2H3,(H,39,43)(H,40,45)/t28-,30-,31-,32-,33-,37+/m0/s1
InChIKey
NVDDHABORSTGIU-ZFCGJYFWSA-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-dimethyl-4-(4-oxo-1,3-oxazolidin-3-yl)phenoxy]acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

687.31555 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.32283 254.5
[M+Na]+ 710.30477 248.9
[M-H]- 686.30827 268.9
[M+NH4]+ 705.34937 250.8
[M+K]+ 726.27871 251.9
[M+H-H2O]+ 670.31281 247.3
[M+HCOO]- 732.31375 262.7
[M+CH3COO]- 746.32940 276.9
[M+Na-2H]- 708.29022 243.6
[M]+ 687.31500 256.7
[M]- 687.31610 256.7
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.