CID 54695473

Nsc647593

Structural Information

Molecular Formula
C25H27NO4
SMILES
CC(=O)C(CN1CCCCC1)C(C2=CC=CC=C2)C3=C(C4=CC=CC=C4OC3=O)O
InChI
InChI=1S/C25H27NO4/c1-17(27)20(16-26-14-8-3-9-15-26)22(18-10-4-2-5-11-18)23-24(28)19-12-6-7-13-21(19)30-25(23)29/h2,4-7,10-13,20,22,28H,3,8-9,14-16H2,1H3
InChIKey
LCWZRYMUXMMGCE-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[3-oxo-1-phenyl-2-(piperidin-1-ylmethyl)butyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.194 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.20128 197.9
[M+Na]+ 428.18322 200.6
[M-H]- 404.18672 204.8
[M+NH4]+ 423.22782 204.7
[M+K]+ 444.15716 196.8
[M+H-H2O]+ 388.19126 186.9
[M+HCOO]- 450.19220 209.3
[M+CH3COO]- 464.20785 223.3
[M+Na-2H]- 426.16867 197.3
[M]+ 405.19345 195.1
[M]- 405.19455 195.1
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.