CID 4640119

Schembl12315038

Structural Information

Molecular Formula
C20H18O5
SMILES
CC1(C=CC2=CC3=C(C=C2O1)OCC4(C3OC5=C4C=CC(=C5)O)O)C
InChI
InChI=1S/C20H18O5/c1-19(2)6-5-11-7-13-16(9-15(11)25-19)23-10-20(22)14-4-3-12(21)8-17(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3
InChIKey
DDJVLBCETGUEBO-UHFFFAOYSA-N
Compound name
17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaene-6,10-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

79
Patents

338.11542 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.12270 176.5
[M+Na]+ 361.10464 190.9
[M+NH4]+ 356.14924 188.5
[M+K]+ 377.07858 182.7
[M-H]- 337.10814 183.5
[M+Na-2H]- 359.09009 180.1
[M]+ 338.11487 181.2
[M]- 338.11597 181.2
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