CID 506126

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

Structural Information

Molecular Formula
C14H25N3O3
SMILES
CCCCN(C)[C@@H]1C=C(C[C@H]([C@H]1NC(=O)C)N)C(=O)O
InChI
InChI=1S/C14H25N3O3/c1-4-5-6-17(3)12-8-10(14(19)20)7-11(15)13(12)16-9(2)18/h8,11-13H,4-7,15H2,1-3H3,(H,16,18)(H,19,20)/t11-,12-,13-/m1/s1
InChIKey
YSTLRIPWHBZYEM-JHJVBQTASA-N
Compound name
(3R,4R,5R)-4-acetamido-5-amino-3-[butyl(methyl)amino]cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.1896 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.19688 169.0
[M+Na]+ 306.17882 172.1
[M-H]- 282.18232 171.5
[M+NH4]+ 301.22342 183.7
[M+K]+ 322.15276 171.3
[M+H-H2O]+ 266.18686 161.8
[M+HCOO]- 328.18780 189.4
[M+CH3COO]- 342.20345 212.1
[M+Na-2H]- 304.16427 166.7
[M]+ 283.18905 166.6
[M]- 283.19015 166.6
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.