CID 24971063

Chembl525008

Structural Information

Molecular Formula
C23H25NO5
SMILES
C1CCN(C1)CCCCOC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O
InChI
InChI=1S/C23H25NO5/c25-17-7-5-16(6-8-17)19-15-29-21-14-18(13-20(26)22(21)23(19)27)28-12-4-3-11-24-9-1-2-10-24/h5-8,13-15,25-26H,1-4,9-12H2
InChIKey
YIKYJZSJVNHXAV-UHFFFAOYSA-N
Compound name
5-hydroxy-3-(4-hydroxyphenyl)-7-(4-pyrrolidin-1-ylbutoxy)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

395.17328 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.18056 193.7
[M+Na]+ 418.16250 200.1
[M-H]- 394.16600 201.1
[M+NH4]+ 413.20710 203.3
[M+K]+ 434.13644 195.5
[M+H-H2O]+ 378.17054 184.4
[M+HCOO]- 440.17148 209.7
[M+CH3COO]- 454.18713 202.7
[M+Na-2H]- 416.14795 194.0
[M]+ 395.17273 195.7
[M]- 395.17383 195.7
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