CID 480257

Chembl309419

Structural Information

Molecular Formula
C11H18N2O4
SMILES
CCO[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
InChI
InChI=1S/C11H18N2O4/c1-3-17-9-5-7(11(15)16)4-8(12)10(9)13-6(2)14/h5,8-10H,3-4,12H2,1-2H3,(H,13,14)(H,15,16)/t8-,9+,10+/m0/s1
InChIKey
YUHQWGSXKIGZSX-IVZWLZJFSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-ethoxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

242.12666 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.13394 154.3
[M+Na]+ 265.11588 159.2
[M-H]- 241.11938 155.8
[M+NH4]+ 260.16048 170.3
[M+K]+ 281.08982 158.1
[M+H-H2O]+ 225.12392 148.0
[M+HCOO]- 287.12486 174.3
[M+CH3COO]- 301.14051 196.6
[M+Na-2H]- 263.10133 154.0
[M]+ 242.12611 151.8
[M]- 242.12721 151.8
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.