CID 3012488

Chembl512155

Structural Information

Molecular Formula
C18H18O5
SMILES
COC1=C(C=C2C(=C1)CC=CC3=C(C(=C(C=C32)O)OC)OC)O
InChI
InChI=1S/C18H18O5/c1-21-16-7-10-5-4-6-11-13(12(10)8-14(16)19)9-15(20)18(23-3)17(11)22-2/h4,6-9,19-20H,5H2,1-3H3
InChIKey
JNKXHKCNCXJVML-UHFFFAOYSA-N
Compound name
5,6,13-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene-4,14-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.11542 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.12270 168.4
[M+Na]+ 337.10464 177.1
[M-H]- 313.10814 173.8
[M+NH4]+ 332.14924 183.9
[M+K]+ 353.07858 179.0
[M+H-H2O]+ 297.11268 163.9
[M+HCOO]- 359.11362 187.0
[M+CH3COO]- 373.12927 206.6
[M+Na-2H]- 335.09009 173.0
[M]+ 314.11487 171.7
[M]- 314.11597 171.7
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.