CID 506116

Bdbm5258

Structural Information

Molecular Formula
C14H24N4O3
SMILES
CC(=O)N[C@@H]1[C@H](CC(=C[C@H]1N2CCN(CC2)C)C(=O)O)N
InChI
InChI=1S/C14H24N4O3/c1-9(19)16-13-11(15)7-10(14(20)21)8-12(13)18-5-3-17(2)4-6-18/h8,11-13H,3-7,15H2,1-2H3,(H,16,19)(H,20,21)/t11-,12+,13+/m0/s1
InChIKey
VJTLCZNJZZQWRD-YNEHKIRRSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-(4-methylpiperazin-1-yl)cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.18484 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.19212 172.0
[M+Na]+ 319.17406 175.0
[M-H]- 295.17756 173.3
[M+NH4]+ 314.21866 182.9
[M+K]+ 335.14800 172.3
[M+H-H2O]+ 279.18210 163.4
[M+HCOO]- 341.18304 185.4
[M+CH3COO]- 355.19869 207.4
[M+Na-2H]- 317.15951 169.5
[M]+ 296.18429 164.0
[M]- 296.18539 164.0
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

No patent data available for this compound.