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]+ 291.20671 168.1
[M+Na]+ 313.18865 170.5
[M-H]- 289.19215 173.2
[M+NH4]+ 308.23325 180.9
[M+K]+ 329.16259 172.9
[M+H-H2O]+ 273.19669 160.5
[M+HCOO]- 335.19763 184.0
[M+CH3COO]- 349.21328 204.2
[M+Na-2H]- 311.17410 169.2
[M]+ 290.19888 161.6
[M]- 290.19998 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.