CID 97308762

Rac-tert-butyl (4r,5r)-4-amino-5-phenylazepane-1-carboxylate

Structural Information

Molecular Formula
C17H26N2O2
SMILES
CC(C)(C)OC(=O)N1CC[C@@H]([C@@H](CC1)N)C2=CC=CC=C2
InChI
InChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)19-11-9-14(15(18)10-12-19)13-7-5-4-6-8-13/h4-8,14-15H,9-12,18H2,1-3H3/t14-,15-/m1/s1
InChIKey
GZWHYSSQCWEGCN-HUUCEWRRSA-N
Compound name
tert-butyl (4R,5R)-4-amino-5-phenylazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.19943 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.206706 168.1
[M+Na]+ 313.188648 170.5
[M-H]- 289.192154 173.2
[M+NH4]+ 308.233253 180.9
[M+K]+ 329.162588 172.9
[M+H-H2O]+ 273.196690 160.5
[M+HCOO]- 335.197631 184.0
[M+CH3COO]- 349.213281 204.2
[M+Na-2H]- 311.174096 169.2
[M]+ 290.19888142 161.6
[M]- 290.19997858 161.6
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.