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]+ 371.18528 187.8
[M+Na]+ 393.16722 194.6
[M-H]- 369.17072 196.6
[M+NH4]+ 388.21182 201.4
[M+K]+ 409.14116 190.8
[M+H-H2O]+ 353.17526 179.6
[M+HCOO]- 415.17620 208.2
[M+CH3COO]- 429.19185 216.6
[M+Na-2H]- 391.15267 185.1
[M]+ 370.17745 191.9
[M]- 370.17855 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.