CID 505928

Chembl55119

Structural Information

Molecular Formula
C13H22N2O3
SMILES
CCCC[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
InChI
InChI=1S/C13H22N2O3/c1-3-4-5-9-6-10(13(17)18)7-11(14)12(9)15-8(2)16/h6,9,11-12H,3-5,7,14H2,1-2H3,(H,15,16)(H,17,18)/t9-,11+,12+/m1/s1
InChIKey
PBGQJNIKRSVZMP-USWWRNFRSA-N
Compound name
(3R,4S,5S)-4-acetamido-5-amino-3-butylcyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

254.16304 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.17032 160.9
[M+Na]+ 277.15226 165.1
[M-H]- 253.15576 162.2
[M+NH4]+ 272.19686 176.6
[M+K]+ 293.12620 163.0
[M+H-H2O]+ 237.16030 154.5
[M+HCOO]- 299.16124 180.1
[M+CH3COO]- 313.17689 200.4
[M+Na-2H]- 275.13771 159.5
[M]+ 254.16249 157.7
[M]- 254.16359 157.7
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

patents stripe