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]+ 332.196876 180.0
[M+Na]+ 354.178818 182.4
[M-H]- 330.182324 185.4
[M+NH4]+ 349.223423 192.2
[M+K]+ 370.152758 180.3
[M+H-H2O]+ 314.186860 171.3
[M+HCOO]- 376.187801 200.5
[M+CH3COO]- 390.203451 219.9
[M+Na-2H]- 352.164266 178.5
[M]+ 331.18905142 176.6
[M]- 331.19014858 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.