CID 462008

Chembl176940

Structural Information

Molecular Formula
C22H26O5
SMILES
COC1=C(C=C(C=C1)C[C@H]2CCC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC)OC
InChI
InChI=1S/C22H26O5/c1-25-20-9-5-14(13-22(20)27-3)10-16-6-8-18(23)17(16)11-15-4-7-19(24)21(12-15)26-2/h4-5,7,9,12-13,16-17,24H,6,8,10-11H2,1-3H3/t16-,17-/m1/s1
InChIKey
JOLUVFAUTMXVJY-IAGOWNOFSA-N
Compound name
trans-(2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-2-[(4-hydroxy-3-methoxyphenyl)methyl]cyclopentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

370.178 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.185276 187.8
[M+Na]+ 393.167218 194.6
[M-H]- 369.170724 196.6
[M+NH4]+ 388.211823 201.4
[M+K]+ 409.141158 190.8
[M+H-H2O]+ 353.175260 179.6
[M+HCOO]- 415.176201 208.2
[M+CH3COO]- 429.191851 216.6
[M+Na-2H]- 391.152666 185.1
[M]+ 370.17745142 191.9
[M]- 370.17854858 191.9
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.