CID 171990279

4-deoxygudasol

Structural Information

Molecular Formula
C8H12O4
SMILES
CC1(CC(=C(C(=O)C1)O)O)CO
InChI
InChI=1S/C8H12O4/c1-8(4-9)2-5(10)7(12)6(11)3-8/h9-10,12H,2-4H2,1H3
InChIKey
FMTGJSLWKJHZGE-UHFFFAOYSA-N
Compound name
2,3-dihydroxy-5-(hydroxymethyl)-5-methylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.07356 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 133.6
[M+Na]+ 195.06278 141.9
[M-H]- 171.06628 133.8
[M+NH4]+ 190.10738 154.4
[M+K]+ 211.03672 139.8
[M+H-H2O]+ 155.07082 130.2
[M+HCOO]- 217.07176 152.0
[M+CH3COO]- 231.08741 171.8
[M+Na-2H]- 193.04823 138.2
[M]+ 172.07301 131.3
[M]- 172.07411 131.3
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

No patent data available for this compound.