CID 11406596

5-o-methylthujaplicatin

Structural Information

Molecular Formula
C21H24O7
SMILES
COC1=CC(=CC(=C1O)OC)C[C@@H]2[C@H](COC2=O)CC3=CC(=C(C=C3)O)OC
InChI
InChI=1S/C21H24O7/c1-25-17-8-12(4-5-16(17)22)6-14-11-28-21(24)15(14)7-13-9-18(26-2)20(23)19(10-13)27-3/h4-5,8-10,14-15,22-23H,6-7,11H2,1-3H3/t14-,15+/m0/s1
InChIKey
XMLWGUKRPGLJGA-LSDHHAIUSA-N
Compound name
(3R,4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

388.1522 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.15948 191.4
[M+Na]+ 411.14142 203.4
[M+NH4]+ 406.18602 196.4
[M+K]+ 427.11536 200.4
[M-H]- 387.14492 195.7
[M+Na-2H]- 409.12687 195.1
[M]+ 388.15165 194.1
[M]- 388.15275 194.1
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.