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]+ 174.07608 134.6
[M+Na]+ 196.05802 141.2
[M-H]- 172.06152 134.1
[M+NH4]+ 191.10262 152.5
[M+K]+ 212.03196 139.3
[M+H-H2O]+ 156.06606 129.8
[M+HCOO]- 218.06700 152.7
[M+CH3COO]- 232.08265 175.0
[M+Na-2H]- 194.04347 136.2
[M]+ 173.06825 129.1
[M]- 173.06935 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.