CID 493853

Chembl82771

Structural Information

Molecular Formula
C15H26N2O4
SMILES
CCCCCCO[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
InChI
InChI=1S/C15H26N2O4/c1-3-4-5-6-7-21-13-9-11(15(19)20)8-12(16)14(13)17-10(2)18/h9,12-14H,3-8,16H2,1-2H3,(H,17,18)(H,19,20)/t12-,13+,14+/m0/s1
InChIKey
YECXRZFUGGIMCT-BFHYXJOUSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-hexoxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

298.18927 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.19655 172.2
[M+Na]+ 321.17849 175.4
[M-H]- 297.18199 173.0
[M+NH4]+ 316.22309 185.9
[M+K]+ 337.15243 173.4
[M+H-H2O]+ 281.18653 165.1
[M+HCOO]- 343.18747 190.9
[M+CH3COO]- 357.20312 208.6
[M+Na-2H]- 319.16394 169.9
[M]+ 298.18872 171.1
[M]- 298.18982 171.1
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.