CID 505920

Chembl53050

Structural Information

Molecular Formula
C12H18N2O4
SMILES
CC(=O)N[C@@H]1[C@H](CC(=C[C@H]1OCC=C)C(=O)O)N
InChI
InChI=1S/C12H18N2O4/c1-3-4-18-10-6-8(12(16)17)5-9(13)11(10)14-7(2)15/h3,6,9-11H,1,4-5,13H2,2H3,(H,14,15)(H,16,17)/t9-,10+,11+/m0/s1
InChIKey
CPEQXRRROPTVGA-HBNTYKKESA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-prop-2-enoxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

254.12666 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.13394 157.4
[M+Na]+ 277.11588 162.2
[M-H]- 253.11938 158.8
[M+NH4]+ 272.16048 172.9
[M+K]+ 293.08982 160.3
[M+H-H2O]+ 237.12392 151.0
[M+HCOO]- 299.12486 177.3
[M+CH3COO]- 313.14051 198.8
[M+Na-2H]- 275.10133 156.7
[M]+ 254.12611 154.5
[M]- 254.12721 154.5
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

patents stripe