CID 821442

Chembl1098729

Structural Information

Molecular Formula
C20H18O4
SMILES
CC1(C=CC2=CC3=C(C=C2O1)O[C@@H]4[C@H]3COC5=C4C=CC(=C5)O)C
InChI
InChI=1S/C20H18O4/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/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1
InChIKey
WTKJOOHYNMPGLE-KXBFYZLASA-N
Compound name
(1R,13R)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaen-17-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

8
Patents

322.1205 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12778 171.9
[M+Na]+ 345.10972 182.2
[M-H]- 321.11322 180.1
[M+NH4]+ 340.15432 189.6
[M+K]+ 361.08366 180.1
[M+H-H2O]+ 305.11776 165.1
[M+HCOO]- 367.11870 184.2
[M+CH3COO]- 381.13435 183.7
[M+Na-2H]- 343.09517 178.8
[M]+ 322.11995 174.9
[M]- 322.12105 174.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.