CID 16076192

Carbamic acid, [(1s,2s,5s,7r)/(1r,2s,5s,7s)-4-oxo-2,3-bis(phenylmethyl)-8-oxa-3-azabicyclo[5.1.0]oct-5-yl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C25H30N2O4
SMILES
CC(C)(C)OC(=O)N[C@H]1C[C@@H]2[C@@H](O2)[C@@H](N(C1=O)CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C25H30N2O4/c1-25(2,3)31-24(29)26-19-15-21-22(30-21)20(14-17-10-6-4-7-11-17)27(23(19)28)16-18-12-8-5-9-13-18/h4-13,19-22H,14-16H2,1-3H3,(H,26,29)/t19-,20-,21+,22-/m0/s1
InChIKey
CRBAPQUNMNTJEQ-KJJMTIBFSA-N
Compound name
tert-butyl N-[(1S,2S,5S,7R)-2,3-dibenzyl-4-oxo-8-oxa-3-azabicyclo[5.1.0]octan-5-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.22055 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.227826 198.1
[M+Na]+ 445.209768 202.8
[M-H]- 421.213274 208.3
[M+NH4]+ 440.254373 201.5
[M+K]+ 461.183708 204.3
[M+H-H2O]+ 405.217810 189.9
[M+HCOO]- 467.218751 213.0
[M+CH3COO]- 481.234401 230.4
[M+Na-2H]- 443.195216 200.0
[M]+ 422.22000142 199.6
[M]- 422.22109858 199.6
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.