CID 24970391

Chembl526102

Structural Information

Molecular Formula
C22H23NO5
SMILES
C1CCN(C1)CCCOC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O
InChI
InChI=1S/C22H23NO5/c24-16-6-4-15(5-7-16)18-14-28-20-13-17(12-19(25)21(20)22(18)26)27-11-3-10-23-8-1-2-9-23/h4-7,12-14,24-25H,1-3,8-11H2
InChIKey
SHZBNXVHGGTFJV-UHFFFAOYSA-N
Compound name
5-hydroxy-3-(4-hydroxyphenyl)-7-(3-pyrrolidin-1-ylpropoxy)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

381.15762 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.16490 189.3
[M+Na]+ 404.14684 196.1
[M-H]- 380.15034 196.8
[M+NH4]+ 399.19144 199.5
[M+K]+ 420.12078 191.7
[M+H-H2O]+ 364.15488 180.1
[M+HCOO]- 426.15582 205.5
[M+CH3COO]- 440.17147 198.7
[M+Na-2H]- 402.13229 190.1
[M]+ 381.15707 190.9
[M]- 381.15817 190.9
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

patents stripe