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

literature stripe

Patent stripe

patents stripe