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 189.1
[M+Na]+ 411.14142 196.5
[M-H]- 387.14492 197.8
[M+NH4]+ 406.18602 200.1
[M+K]+ 427.11536 194.7
[M+H-H2O]+ 371.14946 181.4
[M+HCOO]- 433.15040 207.8
[M+CH3COO]- 447.16605 217.6
[M+Na-2H]- 409.12687 187.1
[M]+ 388.15165 195.1
[M]- 388.15275 195.1
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.