CID 132852

Bucromarone

Structural Information

Molecular Formula

SMILES

CCCCN(CCCC)CCCOC1=C(C=C(C=C1C)C(=O)C2=CC(=O)C3=CC=CC=C3O2)C

InChI

InChI=1S/C29H37NO4/c1-5-7-14-30(15-8-6-2)16-11-17-33-29-21(3)18-23(19-22(29)4)28(32)27-20-25(31)24-12-9-10-13-26(24)34-27/h9-10,12-13,18-20H,5-8,11,14-17H2,1-4H3

InChIKey

DYGLNTZLBQBOPT-UHFFFAOYSA-N

Compound name

2-[4-[3-(dibutylamino)propoxy]-3,5-dimethylbenzoyl]chromen-4-one

Related CIDs

2D Structure

1
Annotation Hits: 2
References: 292
Patents: 463.27225 Da
Monoisotopic Mass: 6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	464.27953	221.1
[M+Na]+	486.26147	225.9
[M-H]-	462.26497	229.5
[M+NH4]+	481.30607	229.5
[M+K]+	502.23541	222.6
[M+H-H2O]+	446.26951	210.1
[M+HCOO]-	508.27045	240.3
[M+CH3COO]-	522.28610	246.1
[M+Na-2H]-	484.24692	219.6
[M]+	463.27170	230.4
[M]-	463.27280	230.4

Literature stripe

Patent stripe