CID 165999945

Rac-1-tert-butyl 3-methyl (3r,6r)-6-aminoazepane-1,3-dicarboxylate hydrochloride, trans

Structural Information

Molecular Formula
C13H24N2O4
SMILES
CC(C)(C)OC(=O)N1C[C@@H](CC[C@H](C1)N)C(=O)OC
InChI
InChI=1S/C13H24N2O4/c1-13(2,3)19-12(17)15-7-9(11(16)18-4)5-6-10(14)8-15/h9-10H,5-8,14H2,1-4H3/t9-,10-/m1/s1
InChIKey
MGWDJKHJLXNULX-NXEZZACHSA-N
Compound name
1-O-tert-butyl 3-O-methyl (3R,6R)-6-aminoazepane-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.1736 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.18088 157.8
[M+Na]+ 295.16282 160.3
[M-H]- 271.16632 160.3
[M+NH4]+ 290.20742 171.5
[M+K]+ 311.13676 165.6
[M+H-H2O]+ 255.17086 151.2
[M+HCOO]- 317.17180 173.3
[M+CH3COO]- 331.18745 200.5
[M+Na-2H]- 293.14827 158.0
[M]+ 272.17305 153.8
[M]- 272.17415 153.8
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.