CID 5381458

Radicinin

Structural Information

Molecular Formula
C12H12O5
SMILES
C/C=C/C1=CC2=C(C(=O)[C@H]([C@@H](O2)C)O)C(=O)O1
InChI
InChI=1S/C12H12O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h3-6,10,13H,1-2H3/b4-3+/t6-,10-/m0/s1
InChIKey
SDKXGAICTNHFCN-DCJAWTJCSA-N
Compound name
(2S,3S)-3-hydroxy-2-methyl-7-[(E)-prop-1-enyl]-2,3-dihydropyrano[3,2-c]pyran-4,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

85
Patents

236.06847 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.07575 146.6
[M+Na]+ 259.05769 157.2
[M-H]- 235.06119 152.2
[M+NH4]+ 254.10229 163.1
[M+K]+ 275.03163 156.4
[M+H-H2O]+ 219.06573 141.2
[M+HCOO]- 281.06667 165.4
[M+CH3COO]- 295.08232 190.0
[M+Na-2H]- 257.04314 152.7
[M]+ 236.06792 150.2
[M]- 236.06902 150.2
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