CID 21676230

Anhydrotuberosin

Structural Information

Molecular Formula
C20H16O4
SMILES
CC1(C=CC2=CC3=C(C=C2O1)OC4=C3COC5=C4C=CC(=C5)O)C
InChI
InChI=1S/C20H16O4/c1-20(2)6-5-11-7-14-15-10-22-17-8-12(21)3-4-13(17)19(15)23-18(14)9-16(11)24-20/h3-9,21H,10H2,1-2H3
InChIKey
JKBQWLWECJXFBS-UHFFFAOYSA-N
Compound name
7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,9,14(19),15,17-octaen-17-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.10486 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.11214 171.0
[M+Na]+ 343.09408 183.3
[M-H]- 319.09758 180.1
[M+NH4]+ 338.13868 189.0
[M+K]+ 359.06802 181.1
[M+H-H2O]+ 303.10212 164.1
[M+HCOO]- 365.10306 186.2
[M+CH3COO]- 379.11871 183.8
[M+Na-2H]- 341.07953 179.6
[M]+ 320.10431 176.9
[M]- 320.10541 176.9
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

No patent data available for this compound.