CID 4369345

Chembl1794750

Structural Information

Molecular Formula
C7H11NO4
SMILES
C1[C@H]([C@@H]([C@H](C=C1C(=O)O)N)O)O
InChI
InChI=1S/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,9-10H,2,8H2,(H,11,12)/t4-,5+,6+/m0/s1
InChIKey
WPZSUTUAATWRPU-KVQBGUIXSA-N
Compound name
(3S,4R,5R)-3-amino-4,5-dihydroxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

173.0688 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.07608 134.5
[M+Na]+ 196.05802 142.7
[M+NH4]+ 191.10262 140.4
[M+K]+ 212.03196 140.5
[M-H]- 172.06152 133.6
[M+Na-2H]- 194.04347 136.3
[M]+ 173.06825 134.8
[M]- 173.06935 134.8
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.