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

146
Patents

222.03757 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.04485 141.0
[M+Na]+ 245.02679 147.1
[M-H]- 221.03029 138.7
[M+NH4]+ 240.07139 156.2
[M+K]+ 261.00073 147.5
[M+H-H2O]+ 205.03483 137.5
[M+HCOO]- 267.03577 153.2
[M+CH3COO]- 281.05142 175.9
[M+Na-2H]- 243.01224 143.4
[M]+ 222.03702 138.0
[M]- 222.03812 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