CID 24971116

Chembl526649

Structural Information

Molecular Formula
C27H35NO5
SMILES
CCCCN(CCCC)CCCCOC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O
InChI
InChI=1S/C27H35NO5/c1-3-5-13-28(14-6-4-2)15-7-8-16-32-22-17-24(30)26-25(18-22)33-19-23(27(26)31)20-9-11-21(29)12-10-20/h9-12,17-19,29-30H,3-8,13-16H2,1-2H3
InChIKey
MNEWERRRTDHMBQ-UHFFFAOYSA-N
Compound name
7-[4-(dibutylamino)butoxy]-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

453.25153 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.25881 215.4
[M+Na]+ 476.24075 220.0
[M-H]- 452.24425 221.4
[M+NH4]+ 471.28535 222.9
[M+K]+ 492.21469 216.4
[M+H-H2O]+ 436.24879 204.9
[M+HCOO]- 498.24973 233.4
[M+CH3COO]- 512.26538 237.7
[M+Na-2H]- 474.22620 215.6
[M]+ 453.25098 223.3
[M]- 453.25208 223.3
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.