CID 506115

Chembl22803

Structural Information

Molecular Formula
C13H21N3O4
SMILES
CC(=O)N[C@@H]1[C@H](CC(=C[C@H]1N2CCOCC2)C(=O)O)N
InChI
InChI=1S/C13H21N3O4/c1-8(17)15-12-10(14)6-9(13(18)19)7-11(12)16-2-4-20-5-3-16/h7,10-12H,2-6,14H2,1H3,(H,15,17)(H,18,19)/t10-,11+,12+/m0/s1
InChIKey
WYWNZCZUCHSVES-QJPTWQEYSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-morpholin-4-ylcyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.1532 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.16048 167.1
[M+Na]+ 306.14242 169.5
[M-H]- 282.14592 170.2
[M+NH4]+ 301.18702 178.1
[M+K]+ 322.11636 168.6
[M+H-H2O]+ 266.15046 158.8
[M+HCOO]- 328.15140 181.4
[M+CH3COO]- 342.16705 202.7
[M+Na-2H]- 304.12787 166.5
[M]+ 283.15265 159.8
[M]- 283.15375 159.8
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.