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

77
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

literature stripe

Patent stripe

patents stripe