CID 54688892

Hydroxycoumarin deriv. 33

Structural Information

Molecular Formula
C21H22O5
SMILES
COC1=CC2=C(C=C1)C(=C(C(=O)O2)CCCCC3=CC=CC=C3OC)O
InChI
InChI=1S/C21H22O5/c1-24-15-11-12-16-19(13-15)26-21(23)17(20(16)22)9-5-3-7-14-8-4-6-10-18(14)25-2/h4,6,8,10-13,22H,3,5,7,9H2,1-2H3
InChIKey
QMEBQZSYMFVDNH-UHFFFAOYSA-N
Compound name
4-hydroxy-7-methoxy-3-[4-(2-methoxyphenyl)butyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

354.14673 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.15401 183.5
[M+Na]+ 377.13595 192.3
[M-H]- 353.13945 191.0
[M+NH4]+ 372.18055 195.8
[M+K]+ 393.10989 189.3
[M+H-H2O]+ 337.14399 174.6
[M+HCOO]- 399.14493 203.8
[M+CH3COO]- 413.16058 214.0
[M+Na-2H]- 375.12140 187.7
[M]+ 354.14618 190.8
[M]- 354.14728 190.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.