CID 9882666

Ethyl (3r,4r,5s)-4-amino-5-azido-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate

Structural Information

Molecular Formula
C14H24N4O3
SMILES
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1N)N=[N+]=[N-])C(=O)OCC
InChI
InChI=1S/C14H24N4O3/c1-4-10(5-2)21-12-8-9(14(19)20-6-3)7-11(13(12)15)17-18-16/h8,10-13H,4-7,15H2,1-3H3/t11-,12+,13+/m0/s1
InChIKey
UXJWNTIKRKKBGZ-YNEHKIRRSA-N
Compound name
ethyl (3R,4R,5S)-4-amino-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

296.18484 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.19212 170.2
[M+Na]+ 319.17406 173.5
[M-H]- 295.17756 175.1
[M+NH4]+ 314.21866 185.1
[M+K]+ 335.14800 168.1
[M+H-H2O]+ 279.18210 166.8
[M+HCOO]- 341.18304 196.1
[M+CH3COO]- 355.19869 210.9
[M+Na-2H]- 317.15951 172.5
[M]+ 296.18429 168.4
[M]- 296.18539 168.4
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