CID 193758

Valienamine

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

746
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.