CID 193758

6-amino-4-hydroxymethyl-cyclohex-4-ene-1,2,3-triol

Structural Information

Molecular Formula
C7H13NO4
SMILES
C1=C([C@H]([C@@H]([C@H]([C@H]1N)O)O)O)CO
InChI
InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6-,7-/m0/s1
InChIKey
XPHOBMULWMGEBA-VZFHVOOUSA-N
Compound name
(1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

63
References

691
Patents

175.08446 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.09174 136.2
[M+Na]+ 198.07368 143.3
[M-H]- 174.07718 134.5
[M+NH4]+ 193.11828 153.7
[M+K]+ 214.04762 140.5
[M+H-H2O]+ 158.08172 131.6
[M+HCOO]- 220.08266 153.5
[M+CH3COO]- 234.09831 174.0
[M+Na-2H]- 196.05913 137.8
[M]+ 175.08391 130.6
[M]- 175.08501 130.6
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

patents stripe