CID 20055384

Refchem:748735

Structural Information

Molecular Formula
C6H12O4
SMILES
C[C@H]([C@H]([C@@H](CC=O)O)O)O
InChI
InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6-/m1/s1
InChIKey
JWFRNGYBHLBCMB-HSUXUTPPSA-N
Compound name
(3R,4R,5R)-3,4,5-trihydroxyhexanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

313
Patents

148.07356 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.080836 132.1
[M+Na]+ 171.062778 137.5
[M-H]- 147.066284 128.2
[M+NH4]+ 166.107383 151.0
[M+K]+ 187.036718 137.3
[M+H-H2O]+ 131.070820 127.9
[M+HCOO]- 193.071761 149.5
[M+CH3COO]- 207.087411 169.1
[M+Na-2H]- 169.048226 133.7
[M]+ 148.07301142 130.7
[M]- 148.07410858 130.7
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