CID 506133

(3r,4r,5r)-4-acetamido-5-amino-3-(propylamino)cyclohexene-1-carboxylic acid

Structural Information

Molecular Formula
C12H21N3O3
SMILES
CCCN[C@@H]1C=C(C[C@H]([C@H]1NC(=O)C)N)C(=O)O
InChI
InChI=1S/C12H21N3O3/c1-3-4-14-10-6-8(12(17)18)5-9(13)11(10)15-7(2)16/h6,9-11,14H,3-5,13H2,1-2H3,(H,15,16)(H,17,18)/t9-,10-,11-/m1/s1
InChIKey
FNCJWVGYTHJBEJ-GMTAPVOTSA-N
Compound name
(3R,4R,5R)-4-acetamido-5-amino-3-(propylamino)cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

255.1583 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.16558 159.9
[M+Na]+ 278.14752 163.6
[M-H]- 254.15102 161.2
[M+NH4]+ 273.19212 175.1
[M+K]+ 294.12146 161.8
[M+H-H2O]+ 238.15556 153.1
[M+HCOO]- 300.15650 180.3
[M+CH3COO]- 314.17215 202.8
[M+Na-2H]- 276.13297 159.3
[M]+ 255.15775 155.5
[M]- 255.15885 155.5
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.