CID 16005245

Ethyl (1s,3r,4s)-4-amino-3-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylate

Structural Information

Molecular Formula
C14H26N2O4
SMILES
CCOC(=O)[C@H]1CC[C@@H]([C@@H](C1)NC(=O)OC(C)(C)C)N
InChI
InChI=1S/C14H26N2O4/c1-5-19-12(17)9-6-7-10(15)11(8-9)16-13(18)20-14(2,3)4/h9-11H,5-8,15H2,1-4H3,(H,16,18)/t9-,10-,11+/m0/s1
InChIKey
STWAQGKVYHZJCJ-GARJFASQSA-N
Compound name
ethyl (1S,3R,4S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

286.18927 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.19655 168.7
[M+Na]+ 309.17849 171.5
[M-H]- 285.18199 170.8
[M+NH4]+ 304.22309 183.7
[M+K]+ 325.15243 171.4
[M+H-H2O]+ 269.18653 162.4
[M+HCOO]- 331.18747 186.4
[M+CH3COO]- 345.20312 205.5
[M+Na-2H]- 307.16394 168.3
[M]+ 286.18872 166.7
[M]- 286.18982 166.7
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.