CID 75454499

1638643-12-5

Structural Information

Molecular Formula
C21H28N2O5
SMILES
CC(C)(C)OC(=O)N1C[C@H]2CC(C[C@@H](C1)C2=O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C21H28N2O5/c1-21(2,3)28-20(26)23-11-15-9-17(10-16(12-23)18(15)24)22-19(25)27-13-14-7-5-4-6-8-14/h4-8,15-17H,9-13H2,1-3H3,(H,22,25)/t15-,16+,17?
InChIKey
HFWSQLAEJMOTOX-SJPCQFCGSA-N
Compound name
tert-butyl (1R,5S)-9-oxo-7-(phenylmethoxycarbonylamino)-3-azabicyclo[3.3.1]nonane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.19983 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.207106 192.4
[M+Na]+ 411.189048 194.6
[M-H]- 387.192554 195.3
[M+NH4]+ 406.233653 203.3
[M+K]+ 427.162988 192.6
[M+H-H2O]+ 371.197090 183.9
[M+HCOO]- 433.198031 204.2
[M+CH3COO]- 447.213681 222.0
[M+Na-2H]- 409.174496 193.9
[M]+ 388.19928142 191.4
[M]- 388.20037858 191.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.