CID 16076189

Tert-butyl n-[(3r,4r,5s,6r)-1-benzyl-5,6-dihydroxy-2-oxo-4-phenyl-azepan-3-yl]carbamate

Structural Information

Molecular Formula
C24H30N2O5
SMILES
CC(C)(C)OC(=O)N[C@@H]1[C@H]([C@@H]([C@@H](CN(C1=O)CC2=CC=CC=C2)O)O)C3=CC=CC=C3
InChI
InChI=1S/C24H30N2O5/c1-24(2,3)31-23(30)25-20-19(17-12-8-5-9-13-17)21(28)18(27)15-26(22(20)29)14-16-10-6-4-7-11-16/h4-13,18-21,27-28H,14-15H2,1-3H3,(H,25,30)/t18-,19-,20-,21-/m1/s1
InChIKey
ZXFZIKQFOOQJES-XRXFAXGQSA-N
Compound name
tert-butyl N-[(3R,4R,5S,6R)-1-benzyl-5,6-dihydroxy-2-oxo-4-phenylazepan-3-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.21548 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.22276 203.4
[M+Na]+ 449.20470 205.4
[M-H]- 425.20820 209.8
[M+NH4]+ 444.24930 209.7
[M+K]+ 465.17864 207.6
[M+H-H2O]+ 409.21274 194.6
[M+HCOO]- 471.21368 216.5
[M+CH3COO]- 485.22933 225.6
[M+Na-2H]- 447.19015 201.9
[M]+ 426.21493 198.7
[M]- 426.21603 198.7
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.