CID 506128

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

Structural Information

Molecular Formula
C18H25N3O3
SMILES
CC(=O)N[C@@H]1[C@@H](CC(=C[C@H]1N(C)CCC2=CC=CC=C2)C(=O)O)N
InChI
InChI=1S/C18H25N3O3/c1-12(22)20-17-15(19)10-14(18(23)24)11-16(17)21(2)9-8-13-6-4-3-5-7-13/h3-7,11,15-17H,8-10,19H2,1-2H3,(H,20,22)(H,23,24)/t15-,16-,17-/m1/s1
InChIKey
JGHGNWBFWJQGDZ-BRWVUGGUSA-N
Compound name
(3R,4R,5R)-4-acetamido-5-amino-3-[methyl(2-phenylethyl)amino]cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.1896 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.19688 180.0
[M+Na]+ 354.17882 182.4
[M-H]- 330.18232 185.4
[M+NH4]+ 349.22342 192.2
[M+K]+ 370.15276 180.3
[M+H-H2O]+ 314.18686 171.3
[M+HCOO]- 376.18780 200.5
[M+CH3COO]- 390.20345 219.9
[M+Na-2H]- 352.16427 178.5
[M]+ 331.18905 176.6
[M]- 331.19015 176.6
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.