CID 506136

(3r,4r,5r)-4-acetamido-5-amino-3-(2-methylpropanoylamino)cyclohexene-1-carboxylic acid

Structural Information

Molecular Formula
C13H21N3O4
SMILES
CC(C)C(=O)N[C@@H]1C=C(C[C@H]([C@H]1NC(=O)C)N)C(=O)O
InChI
InChI=1S/C13H21N3O4/c1-6(2)12(18)16-10-5-8(13(19)20)4-9(14)11(10)15-7(3)17/h5-6,9-11H,4,14H2,1-3H3,(H,15,17)(H,16,18)(H,19,20)/t9-,10-,11-/m1/s1
InChIKey
ZDYZHXUKXANZNA-GMTAPVOTSA-N
Compound name
(3R,4R,5R)-4-acetamido-5-amino-3-(2-methylpropanoylamino)cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.1532 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.16048 166.4
[M+Na]+ 306.14242 169.5
[M-H]- 282.14592 167.7
[M+NH4]+ 301.18702 180.2
[M+K]+ 322.11636 168.8
[M+H-H2O]+ 266.15046 159.6
[M+HCOO]- 328.15140 185.0
[M+CH3COO]- 342.16705 208.7
[M+Na-2H]- 304.12787 163.0
[M]+ 283.15265 161.8
[M]- 283.15375 161.8
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.