CID 54695459

Nsc647416

Structural Information

Molecular Formula
C28H27NO4
SMILES
CC(=O)C(CN(C)CC1=CC=CC=C1)C(C2=CC=CC=C2)C3=C(C4=CC=CC=C4OC3=O)O
InChI
InChI=1S/C28H27NO4/c1-19(30)23(18-29(2)17-20-11-5-3-6-12-20)25(21-13-7-4-8-14-21)26-27(31)22-15-9-10-16-24(22)33-28(26)32/h3-16,23,25,31H,17-18H2,1-2H3
InChIKey
MNIWQTKSZAVDAO-UHFFFAOYSA-N
Compound name
3-[2-[[benzyl(methyl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.194 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.20128 209.4
[M+Na]+ 464.18322 212.9
[M-H]- 440.18672 219.6
[M+NH4]+ 459.22782 216.4
[M+K]+ 480.15716 210.0
[M+H-H2O]+ 424.19126 198.2
[M+HCOO]- 486.19220 226.7
[M+CH3COO]- 500.20785 236.4
[M+Na-2H]- 462.16867 209.7
[M]+ 441.19345 211.8
[M]- 441.19455 211.8
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.