CID 25202914

Validone

Structural Information

Molecular Formula
C7H12O5
SMILES
C1[C@@H]([C@H]([C@@H]([C@H](C1=O)O)O)O)CO
InChI
InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h3,5-8,10-12H,1-2H2/t3-,5-,6+,7+/m1/s1
InChIKey
ACVTTWBZLGNMCH-UMWONPOSSA-N
Compound name
(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

176.06847 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.07575 134.6
[M+Na]+ 199.05769 141.8
[M-H]- 175.06119 133.2
[M+NH4]+ 194.10229 152.5
[M+K]+ 215.03163 139.6
[M+H-H2O]+ 159.06573 130.6
[M+HCOO]- 221.06667 150.6
[M+CH3COO]- 235.08232 171.0
[M+Na-2H]- 197.04314 136.3
[M]+ 176.06792 130.2
[M]- 176.06902 130.2
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