CID 462009

Chembl172145

Structural Information

Molecular Formula
C21H24O5
SMILES
COC1=C(C=C(C=C1)C[C@H]2CCC(=O)[C@@H]2CC3=CC(=C(C=C3)O)O)OC
InChI
InChI=1S/C21H24O5/c1-25-20-8-4-13(12-21(20)26-2)9-15-5-7-17(22)16(15)10-14-3-6-18(23)19(24)11-14/h3-4,6,8,11-12,15-16,23-24H,5,7,9-10H2,1-2H3/t15-,16-/m1/s1
InChIKey
PFLZCIVRHONVAM-HZPDHXFCSA-N
Compound name
(2R,3R)-2-[(3,4-dihydroxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]cyclopentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.16238 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.16966 183.5
[M+Na]+ 379.15160 190.4
[M-H]- 355.15510 191.2
[M+NH4]+ 374.19620 197.0
[M+K]+ 395.12554 186.0
[M+H-H2O]+ 339.15964 175.9
[M+HCOO]- 401.16058 202.8
[M+CH3COO]- 415.17623 211.4
[M+Na-2H]- 377.13705 181.0
[M]+ 356.16183 185.5
[M]- 356.16293 185.5
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.