CID 54688239

N,n-dibenzyl-2-((4-ho-2-oxo-2h-chromen-3-yl)(ph)me)3-oxo-1-butanaminium chloride

Structural Information

Molecular Formula
C34H31NO4
SMILES
CC(=O)C(CN(CC1=CC=CC=C1)CC2=CC=CC=C2)C(C3=CC=CC=C3)C4=C(C5=CC=CC=C5OC4=O)O
InChI
InChI=1S/C34H31NO4/c1-24(36)29(23-35(21-25-13-5-2-6-14-25)22-26-15-7-3-8-16-26)31(27-17-9-4-10-18-27)32-33(37)28-19-11-12-20-30(28)39-34(32)38/h2-20,29,31,37H,21-23H2,1H3
InChIKey
NIGWSUXVINZRPB-UHFFFAOYSA-N
Compound name
3-[2-[(dibenzylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.2253 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.23258 229.8
[M+Na]+ 540.21452 231.2
[M-H]- 516.21802 241.8
[M+NH4]+ 535.25912 232.5
[M+K]+ 556.18846 227.3
[M+H-H2O]+ 500.22256 216.4
[M+HCOO]- 562.22350 245.5
[M+CH3COO]- 576.23915 235.3
[M+Na-2H]- 538.19997 229.1
[M]+ 517.22475 230.8
[M]- 517.22585 230.8
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.