CID 89806288

212504-89-7

Structural Information

Molecular Formula
C14H26N2O3
SMILES
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1N)N)C(=O)OCC
InChI
InChI=1S/C14H26N2O3/c1-4-10(5-2)19-12-8-9(14(17)18-6-3)7-11(15)13(12)16/h8,10-13H,4-7,15-16H2,1-3H3/t11-,12+,13+/m0/s1
InChIKey
ZQHDOCVIXITHQU-YNEHKIRRSA-N
Compound name
ethyl (3R,4R,5S)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

270.19434 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.201616 166.9
[M+Na]+ 293.183558 170.8
[M-H]- 269.187064 168.8
[M+NH4]+ 288.228163 182.5
[M+K]+ 309.157498 169.6
[M+H-H2O]+ 253.191600 160.0
[M+HCOO]- 315.192541 186.4
[M+CH3COO]- 329.208191 206.0
[M+Na-2H]- 291.169006 164.4
[M]+ 270.19379142 165.6
[M]- 270.19488858 165.6
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

patents stripe