CID 16076191

Tert-butyl n-[(3s,5r,6s,7s)-1,7-dibenzyl-5,6-dihydroxy-2-oxo-azepan-3-yl]carbamate

Structural Information

Molecular Formula
C25H32N2O5
SMILES
CC(C)(C)OC(=O)N[C@H]1C[C@H]([C@H]([C@@H](N(C1=O)CC2=CC=CC=C2)CC3=CC=CC=C3)O)O
InChI
InChI=1S/C25H32N2O5/c1-25(2,3)32-24(31)26-19-15-21(28)22(29)20(14-17-10-6-4-7-11-17)27(23(19)30)16-18-12-8-5-9-13-18/h4-13,19-22,28-29H,14-16H2,1-3H3,(H,26,31)/t19-,20-,21+,22-/m0/s1
InChIKey
HULOIFQJIROZPS-KJJMTIBFSA-N
Compound name
tert-butyl N-[(3S,5R,6S,7S)-1,7-dibenzyl-5,6-dihydroxy-2-oxoazepan-3-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.2311 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.23838 207.6
[M+Na]+ 463.22032 209.2
[M-H]- 439.22382 213.7
[M+NH4]+ 458.26492 213.3
[M+K]+ 479.19426 211.2
[M+H-H2O]+ 423.22836 198.5
[M+HCOO]- 485.22930 220.3
[M+CH3COO]- 499.24495 228.4
[M+Na-2H]- 461.20577 205.6
[M]+ 440.23055 203.1
[M]- 440.23165 203.1
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.