CID 506108

Bdbm5250

Structural Information

Molecular Formula
C12H19N3O3
SMILES
CC(=O)N[C@@H]1[C@H](CC(=C[C@H]1N2CCC2)C(=O)O)N
InChI
InChI=1S/C12H19N3O3/c1-7(16)14-11-9(13)5-8(12(17)18)6-10(11)15-3-2-4-15/h6,9-11H,2-5,13H2,1H3,(H,14,16)(H,17,18)/t9-,10+,11+/m0/s1
InChIKey
NBJSIQRSLYGYHV-HBNTYKKESA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-(azetidin-1-yl)cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

253.14264 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.14992 162.7
[M+Na]+ 276.13186 164.7
[M-H]- 252.13536 165.2
[M+NH4]+ 271.17646 169.9
[M+K]+ 292.10580 166.2
[M+H-H2O]+ 236.13990 148.8
[M+HCOO]- 298.14084 178.6
[M+CH3COO]- 312.15649 201.2
[M+Na-2H]- 274.11731 160.9
[M]+ 253.14209 165.1
[M]- 253.14319 165.1
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.