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]+ 423.22783 198.1
[M+Na]+ 445.20977 202.8
[M-H]- 421.21327 208.3
[M+NH4]+ 440.25437 201.5
[M+K]+ 461.18371 204.3
[M+H-H2O]+ 405.21781 189.9
[M+HCOO]- 467.21875 213.0
[M+CH3COO]- 481.23440 230.4
[M+Na-2H]- 443.19522 200.0
[M]+ 422.22000 199.6
[M]- 422.22110 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.