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

48
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

literature stripe

Patent stripe

patents stripe