CID 506135

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

Structural Information

Molecular Formula
C12H19N3O4
SMILES
CCC(=O)N[C@@H]1C=C(C[C@H]([C@H]1NC(=O)C)N)C(=O)O
InChI
InChI=1S/C12H19N3O4/c1-3-10(17)15-9-5-7(12(18)19)4-8(13)11(9)14-6(2)16/h5,8-9,11H,3-4,13H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,11-/m1/s1
InChIKey
VIPZFBVMNXXPOS-FXPVBKGRSA-N
Compound name
(3R,4R,5R)-4-acetamido-5-amino-3-(propanoylamino)cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

269.13754 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.14482 161.6
[M+Na]+ 292.12676 165.4
[M-H]- 268.13026 163.1
[M+NH4]+ 287.17136 176.1
[M+K]+ 308.10070 164.2
[M+H-H2O]+ 252.13480 154.9
[M+HCOO]- 314.13574 181.5
[M+CH3COO]- 328.15139 204.7
[M+Na-2H]- 290.11221 160.0
[M]+ 269.13699 157.3
[M]- 269.13809 157.3
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.