CID 506134

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

Structural Information

Molecular Formula
C14H25N3O3
SMILES
CCC(CC)N[C@@H]1C=C(C[C@H]([C@H]1NC(=O)C)N)C(=O)O
InChI
InChI=1S/C14H25N3O3/c1-4-10(5-2)17-12-7-9(14(19)20)6-11(15)13(12)16-8(3)18/h7,10-13,17H,4-6,15H2,1-3H3,(H,16,18)(H,19,20)/t11-,12-,13-/m1/s1
InChIKey
DLUDMOWAEDKCDD-JHJVBQTASA-N
Compound name
(3R,4R,5R)-4-acetamido-5-amino-3-(pentan-3-ylamino)cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.1896 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.19688 169.3
[M+Na]+ 306.17882 171.9
[M-H]- 282.18232 170.3
[M+NH4]+ 301.22342 183.3
[M+K]+ 322.15276 170.3
[M+H-H2O]+ 266.18686 162.3
[M+HCOO]- 328.18780 188.1
[M+CH3COO]- 342.20345 209.8
[M+Na-2H]- 304.16427 166.5
[M]+ 283.18905 165.0
[M]- 283.19015 165.0
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.