CID 439273

3-dehydro-l-gulonate

Structural Information

Molecular Formula
C6H10O7
SMILES
C([C@@H]([C@H](C(=O)[C@@H](C(=O)O)O)O)O)O
InChI
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/t2-,3+,5-/m0/s1
InChIKey
WTAHRPBPWHCMHW-LWKDLAHASA-N
Compound name
(2S,4R,5S)-2,4,5,6-tetrahydroxy-3-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

25
Patents

194.04265 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.04993 139.5
[M+Na]+ 217.03187 143.3
[M+NH4]+ 212.07647 141.7
[M+K]+ 233.00581 145.6
[M-H]- 193.03537 132.0
[M+Na-2H]- 215.01732 136.2
[M]+ 194.04210 136.9
[M]- 194.04320 136.9
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