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]+ 297.192116 172.0
[M+Na]+ 319.174058 175.0
[M-H]- 295.177564 173.3
[M+NH4]+ 314.218663 182.9
[M+K]+ 335.147998 172.3
[M+H-H2O]+ 279.182100 163.4
[M+HCOO]- 341.183041 185.4
[M+CH3COO]- 355.198691 207.4
[M+Na-2H]- 317.159506 169.5
[M]+ 296.18429142 164.0
[M]- 296.18538858 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.