CID 122706197

(s)-4-deoxygadusol

Structural Information

Molecular Formula
C8H12O5
SMILES
COC1=C(C[C@](CC1=O)(CO)O)O
InChI
InChI=1S/C8H12O5/c1-13-7-5(10)2-8(12,4-9)3-6(7)11/h9-10,12H,2-4H2,1H3/t8-/m0/s1
InChIKey
ZONRIYAALKITGT-QMMMGPOBSA-N
Compound name
(5S)-3,5-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

41
Patents

188.06847 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.07575 136.1
[M+Na]+ 211.05769 144.4
[M-H]- 187.06119 136.3
[M+NH4]+ 206.10229 156.2
[M+K]+ 227.03163 142.8
[M+H-H2O]+ 171.06573 132.5
[M+HCOO]- 233.06667 154.8
[M+CH3COO]- 247.08232 174.1
[M+Na-2H]- 209.04314 140.9
[M]+ 188.06792 135.4
[M]- 188.06902 135.4
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.