CID 506129

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

Structural Information

Molecular Formula
C16H27N3O3
SMILES
CC(=O)N[C@@H]1[C@@H](CC(=C[C@H]1N(C)C2CCCCC2)C(=O)O)N
InChI
InChI=1S/C16H27N3O3/c1-10(20)18-15-13(17)8-11(16(21)22)9-14(15)19(2)12-6-4-3-5-7-12/h9,12-15H,3-8,17H2,1-2H3,(H,18,20)(H,21,22)/t13-,14-,15-/m1/s1
InChIKey
CJRHXCLZYDLFTK-RBSFLKMASA-N
Compound name
(3R,4R,5R)-4-acetamido-5-amino-3-[cyclohexyl(methyl)amino]cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.20523 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.21251 174.2
[M+Na]+ 332.19445 174.6
[M-H]- 308.19795 178.7
[M+NH4]+ 327.23905 187.1
[M+K]+ 348.16839 173.4
[M+H-H2O]+ 292.20249 166.2
[M+HCOO]- 354.20343 191.0
[M+CH3COO]- 368.21908 215.1
[M+Na-2H]- 330.17990 170.9
[M]+ 309.20468 165.9
[M]- 309.20578 165.9
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.