CID 40604

Austdiol

Structural Information

Molecular Formula
C12H12O5
SMILES
CC1=CC2=C(C(=O)[C@]([C@H](C2=CO1)O)(C)O)C=O
InChI
InChI=1S/C12H12O5/c1-6-3-7-8(4-13)10(14)12(2,16)11(15)9(7)5-17-6/h3-5,11,15-16H,1-2H3/t11-,12-/m0/s1
InChIKey
QVMUHZHZYCDMAI-RYUDHWBXSA-N
Compound name
(7R,8S)-7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

44
Patents

236.06847 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.07575 148.1
[M+Na]+ 259.05769 160.7
[M+NH4]+ 254.10229 156.3
[M+K]+ 275.03163 154.5
[M-H]- 235.06119 149.8
[M+Na-2H]- 257.04314 152.3
[M]+ 236.06792 150.4
[M]- 236.06902 150.4
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