CID 129639

Diplodiol

Structural Information

Molecular Formula
C12H16O4
SMILES
CC[C@@H]1CCC2=C([C@H]1O)C(=O)C(=CO2)CO
InChI
InChI=1S/C12H16O4/c1-2-7-3-4-9-10(11(7)14)12(15)8(5-13)6-16-9/h6-7,11,13-14H,2-5H2,1H3/t7-,11+/m1/s1
InChIKey
BFQQKLXDPGTJKC-HQJQHLMTSA-N
Compound name
(5S,6R)-6-ethyl-5-hydroxy-3-(hydroxymethyl)-5,6,7,8-tetrahydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

224.10486 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.11214 146.9
[M+Na]+ 247.09408 159.4
[M+NH4]+ 242.13868 154.5
[M+K]+ 263.06802 154.2
[M-H]- 223.09758 149.3
[M+Na-2H]- 245.07953 150.2
[M]+ 224.10431 149.2
[M]- 224.10541 149.2
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