CID 12306856

D-apionate

Structural Information

Molecular Formula
C5H10O6
SMILES
C(C(CO)([C@H](C(=O)O)O)O)O
InChI
InChI=1S/C5H10O6/c6-1-5(11,2-7)3(8)4(9)10/h3,6-8,11H,1-2H2,(H,9,10)/t3-/m0/s1
InChIKey
WCFGGAKDAXZIAM-VKHMYHEASA-N
Compound name
(2R)-2,3,4-trihydroxy-3-(hydroxymethyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

166.04774 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.05502 132.8
[M+Na]+ 189.03696 138.1
[M-H]- 165.04046 126.3
[M+NH4]+ 184.08156 149.4
[M+K]+ 205.01090 137.4
[M+H-H2O]+ 149.04500 129.1
[M+HCOO]- 211.04594 147.2
[M+CH3COO]- 225.06159 165.3
[M+Na-2H]- 187.02241 136.0
[M]+ 166.04719 130.3
[M]- 166.04829 130.3
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