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
3
Annotation Hits

8
References

13
Patents

236.06847 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.075746 146.0
[M+Na]+ 259.057688 156.6
[M-H]- 235.061194 149.8
[M+NH4]+ 254.102293 165.1
[M+K]+ 275.031628 155.0
[M+H-H2O]+ 219.065730 141.6
[M+HCOO]- 281.066671 164.0
[M+CH3COO]- 295.082321 188.2
[M+Na-2H]- 257.043136 152.2
[M]+ 236.06792142 148.3
[M]- 236.06901858 148.3
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