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]+ 173.080836 133.6
[M+Na]+ 195.062778 141.9
[M-H]- 171.066284 133.8
[M+NH4]+ 190.107383 154.4
[M+K]+ 211.036718 139.8
[M+H-H2O]+ 155.070820 130.2
[M+HCOO]- 217.071761 152.0
[M+CH3COO]- 231.087411 171.8
[M+Na-2H]- 193.048226 138.2
[M]+ 172.07301142 131.3
[M]- 172.07410858 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.