CID 506125

(3r,4r,5r)-4-acetamido-5-amino-3-[methyl(propyl)amino]cyclohexene-1-carboxylic acid

Structural Information

Molecular Formula
C13H23N3O3
SMILES
CCCN(C)[C@@H]1C=C(C[C@H]([C@H]1NC(=O)C)N)C(=O)O
InChI
InChI=1S/C13H23N3O3/c1-4-5-16(3)11-7-9(13(18)19)6-10(14)12(11)15-8(2)17/h7,10-12H,4-6,14H2,1-3H3,(H,15,17)(H,18,19)/t10-,11-,12-/m1/s1
InChIKey
NXAIKJLHJJDCAN-IJLUTSLNSA-N
Compound name
(3R,4R,5R)-4-acetamido-5-amino-3-[methyl(propyl)amino]cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

269.17395 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.18123 164.5
[M+Na]+ 292.16317 168.0
[M-H]- 268.16667 167.2
[M+NH4]+ 287.20777 179.8
[M+K]+ 308.13711 167.5
[M+H-H2O]+ 252.17121 157.5
[M+HCOO]- 314.17215 185.2
[M+CH3COO]- 328.18780 209.1
[M+Na-2H]- 290.14862 162.7
[M]+ 269.17340 161.8
[M]- 269.17450 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.