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
2
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]+ 174.076076 134.6
[M+Na]+ 196.058018 141.2
[M-H]- 172.061524 134.1
[M+NH4]+ 191.102623 152.5
[M+K]+ 212.031958 139.3
[M+H-H2O]+ 156.066060 129.8
[M+HCOO]- 218.067001 152.7
[M+CH3COO]- 232.082651 175.0
[M+Na-2H]- 194.043466 136.2
[M]+ 173.06825142 129.1
[M]- 173.06934858 129.1
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.