CID 54695452

Nsc647266

Structural Information

Molecular Formula
C28H35NO4
SMILES
CCCCN(CCCC)CC(C(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O)C(=O)C
InChI
InChI=1S/C28H35NO4/c1-4-6-17-29(18-7-5-2)19-23(20(3)30)25(21-13-9-8-10-14-21)26-27(31)22-15-11-12-16-24(22)33-28(26)32/h8-16,23,25,31H,4-7,17-19H2,1-3H3
InChIKey
SGJLLIYCHAVIGF-UHFFFAOYSA-N
Compound name
3-[2-[(dibutylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.25662 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.26390 216.0
[M+Na]+ 472.24584 218.4
[M-H]- 448.24934 222.5
[M+NH4]+ 467.29044 223.4
[M+K]+ 488.21978 215.6
[M+H-H2O]+ 432.25388 205.6
[M+HCOO]- 494.25482 232.1
[M+CH3COO]- 508.27047 240.1
[M+Na-2H]- 470.23129 213.8
[M]+ 449.25607 221.2
[M]- 449.25717 221.2
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.