CID 163063217

(2r,3r,4s,5e,7r,8z)-3,4,7-trihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one

Structural Information

Molecular Formula
C10H14O5
SMILES
C[C@@H]1[C@@H]([C@H](/C=C/[C@H](/C=C\C(=O)O1)O)O)O
InChI
InChI=1S/C10H14O5/c1-6-10(14)8(12)4-2-7(11)3-5-9(13)15-6/h2-8,10-12,14H,1H3/b4-2+,5-3-/t6-,7-,8+,10+/m1/s1
InChIKey
XVHODQZCEHEBGN-UPVLLSTMSA-N
Compound name
(2R,3R,4S,5E,7R,8Z)-3,4,7-trihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.08412 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.09140 142.5
[M+Na]+ 237.07334 150.4
[M-H]- 213.07684 141.0
[M+NH4]+ 232.11794 155.8
[M+K]+ 253.04728 149.9
[M+H-H2O]+ 197.08138 140.9
[M+HCOO]- 259.08232 159.3
[M+CH3COO]- 273.09797 175.9
[M+Na-2H]- 235.05879 145.0
[M]+ 214.08357 138.7
[M]- 214.08467 138.7
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.