CID 87089062

Schembl299392

Structural Information

Molecular Formula
C9H16O6
SMILES
C=CCO[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O
InChI
InChI=1S/C9H16O6/c1-2-3-15-7(5-11)9(14)8(13)6(12)4-10/h2,5-10,12-14H,1,3-4H2/t6-,7+,8-,9-/m1/s1
InChIKey
MNDYABMCSWWYEZ-BZNPZCIMSA-N
Compound name
(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxyhexanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

92
Patents

220.09468 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.101956 149.7
[M+Na]+ 243.083898 153.2
[M-H]- 219.087404 143.8
[M+NH4]+ 238.128503 164.6
[M+K]+ 259.057838 152.5
[M+H-H2O]+ 203.091940 144.6
[M+HCOO]- 265.092881 164.2
[M+CH3COO]- 279.108531 180.3
[M+Na-2H]- 241.069346 148.0
[M]+ 220.09413142 149.1
[M]- 220.09522858 149.1
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

patents stripe