CID 73947328

W40512ep9k

Structural Information

Molecular Formula
C6H13NO5
SMILES
C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)N)O
InChI
InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h2-6,8,10-12H,1,7H2/t3-,4+,5-,6-/m1/s1
InChIKey
KLXQAXYSOJNJRI-JGWLITMVSA-N
Compound name
(2R,3S,4R,5R)-5-amino-2,3,4,6-tetrahydroxyhexanal
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

63
References

602
Patents

179.07938 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.08666 139.5
[M+Na]+ 202.06860 143.2
[M-H]- 178.07210 133.6
[M+NH4]+ 197.11320 155.5
[M+K]+ 218.04254 142.9
[M+H-H2O]+ 162.07664 134.5
[M+HCOO]- 224.07758 154.9
[M+CH3COO]- 238.09323 174.8
[M+Na-2H]- 200.05405 138.3
[M]+ 179.07883 135.1
[M]- 179.07993 135.1
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

patents stripe