CID 506132

(3r,4r,5r)-4-acetamido-5-amino-3-(dipropylamino)cyclohexene-1-carboxylic acid

Structural Information

Molecular Formula
C15H27N3O3
SMILES
CCCN(CCC)[C@@H]1C=C(C[C@H]([C@H]1NC(=O)C)N)C(=O)O
InChI
InChI=1S/C15H27N3O3/c1-4-6-18(7-5-2)13-9-11(15(20)21)8-12(16)14(13)17-10(3)19/h9,12-14H,4-8,16H2,1-3H3,(H,17,19)(H,20,21)/t12-,13-,14-/m1/s1
InChIKey
MUAKAPZVYKVOTQ-MGPQQGTHSA-N
Compound name
(3R,4R,5R)-4-acetamido-5-amino-3-(dipropylamino)cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.20523 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.21251 173.5
[M+Na]+ 320.19445 176.1
[M-H]- 296.19795 175.7
[M+NH4]+ 315.23905 187.6
[M+K]+ 336.16839 175.1
[M+H-H2O]+ 280.20249 166.1
[M+HCOO]- 342.20343 193.5
[M+CH3COO]- 356.21908 215.1
[M+Na-2H]- 318.17990 170.7
[M]+ 297.20468 171.4
[M]- 297.20578 171.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.