CID 146050171

Rac-methyl (1r,2s,4s,5r)-2-amino-4,5-dihydroxycyclohexane-1-carboxylate hydrochloride

Structural Information

Molecular Formula
C8H15NO4
SMILES
COC(=O)[C@@H]1C[C@H]([C@H](C[C@@H]1N)O)O
InChI
InChI=1S/C8H15NO4/c1-13-8(12)4-2-6(10)7(11)3-5(4)9/h4-7,10-11H,2-3,9H2,1H3/t4-,5+,6-,7+/m1/s1
InChIKey
PVQNBPIHNVOKIE-UCROKIRRSA-N
Compound name
methyl (1R,2S,4S,5R)-2-amino-4,5-dihydroxycyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.10011 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.10739 140.4
[M+Na]+ 212.08933 146.1
[M-H]- 188.09283 140.7
[M+NH4]+ 207.13393 158.4
[M+K]+ 228.06327 145.0
[M+H-H2O]+ 172.09737 135.3
[M+HCOO]- 234.09831 158.3
[M+CH3COO]- 248.11396 180.1
[M+Na-2H]- 210.07478 141.1
[M]+ 189.09956 135.6
[M]- 189.10066 135.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.