CID 15608515

3-deoxy-lyxo-heptulosaric acid

Structural Information

Molecular Formula
C7H10O8
SMILES
C1[C@H]([C@H]([C@H](OC1(C(=O)O)O)C(=O)O)O)O
InChI
InChI=1S/C7H10O8/c8-2-1-7(14,6(12)13)15-4(3(2)9)5(10)11/h2-4,8-9,14H,1H2,(H,10,11)(H,12,13)/t2-,3-,4+,7?/m1/s1
InChIKey
ZJDMTWUYUXJUEE-BMJXUZCVSA-N
Compound name
(4R,5R,6S)-2,4,5-trihydroxyoxane-2,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

127
Patents

222.03757 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.044846 141.0
[M+Na]+ 245.026788 147.1
[M-H]- 221.030294 138.7
[M+NH4]+ 240.071393 156.2
[M+K]+ 261.000728 147.5
[M+H-H2O]+ 205.034830 137.5
[M+HCOO]- 267.035771 153.2
[M+CH3COO]- 281.051421 175.9
[M+Na-2H]- 243.012236 143.4
[M]+ 222.03702142 138.0
[M]- 222.03811858 138.0
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