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]+ 256.165576 159.9
[M+Na]+ 278.147518 163.6
[M-H]- 254.151024 161.2
[M+NH4]+ 273.192123 175.1
[M+K]+ 294.121458 161.8
[M+H-H2O]+ 238.155560 153.1
[M+HCOO]- 300.156501 180.3
[M+CH3COO]- 314.172151 202.8
[M+Na-2H]- 276.132966 159.3
[M]+ 255.15775142 155.5
[M]- 255.15884858 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.