CID 54695469

Nsc647436

Structural Information

Molecular Formula
C27H31NO4
SMILES
CCC1CCCCN1CC(C(C2=CC=CC=C2)C3=C(C4=CC=CC=C4OC3=O)O)C(=O)C
InChI
InChI=1S/C27H31NO4/c1-3-20-13-9-10-16-28(20)17-22(18(2)29)24(19-11-5-4-6-12-19)25-26(30)21-14-7-8-15-23(21)32-27(25)31/h4-8,11-12,14-15,20,22,24,30H,3,9-10,13,16-17H2,1-2H3
InChIKey
NMNHSZRPCOBOLX-UHFFFAOYSA-N
Compound name
3-[2-[(2-ethylpiperidin-1-yl)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.2253 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.23258 207.3
[M+Na]+ 456.21452 209.9
[M-H]- 432.21802 214.1
[M+NH4]+ 451.25912 213.2
[M+K]+ 472.18846 205.8
[M+H-H2O]+ 416.22256 196.0
[M+HCOO]- 478.22350 217.8
[M+CH3COO]- 492.23915 230.3
[M+Na-2H]- 454.19997 204.8
[M]+ 433.22475 205.5
[M]- 433.22585 205.5
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.