CID 11116543

Valienone

Structural Information

Molecular Formula
C7H10O5
SMILES
C1=C([C@H]([C@@H]([C@H](C1=O)O)O)O)CO
InChI
InChI=1S/C7H10O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,5-8,10-12H,2H2/t5-,6+,7+/m1/s1
InChIKey
WQMTVIWUDHFWNR-VQVTYTSYSA-N
Compound name
(4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

36
Patents

174.05283 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.06011 132.7
[M+Na]+ 197.04205 140.9
[M-H]- 173.04555 131.7
[M+NH4]+ 192.08665 150.8
[M+K]+ 213.01599 138.5
[M+H-H2O]+ 157.05009 128.6
[M+HCOO]- 219.05103 150.1
[M+CH3COO]- 233.06668 170.6
[M+Na-2H]- 195.02750 135.4
[M]+ 174.05228 129.7
[M]- 174.05338 129.7
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