CID 100927766

Lepidine d

Structural Information

Molecular Formula

C₂₀H₁₈N₄O₂

SMILES

C1=CC(=CC(=C1)OC2=C(C=C(C=C2)O)CC3=NC=CN3)CC4=NC=CN4

InChI

InChI=1S/C20H18N4O2/c25-16-4-5-18(15(12-16)13-20-23-8-9-24-20)26-17-3-1-2-14(10-17)11-19-21-6-7-22-19/h1-10,12,25H,11,13H2,(H,21,22)(H,23,24)

InChIKey

KDBJPLXCURQBOE-UHFFFAOYSA-N

Compound name

3-(1H-imidazol-2-ylmethyl)-4-[3-(1H-imidazol-2-ylmethyl)phenoxy]phenol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 346.14297 Da
Monoisotopic Mass: 3.3
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]+	347.150246	177.8
[M+Na]+	369.132188	186.0
[M-H]-	345.135694	183.0
[M+NH4]+	364.176793	186.5
[M+K]+	385.106128	178.0
[M+H-H2O]+	329.140230	167.0
[M+HCOO]-	391.141171	196.2
[M+CH3COO]-	405.156821	187.1
[M+Na-2H]-	367.117636	179.3
[M]+	346.14242142	177.4
[M]-	346.14351858	177.4

Literature stripe

literature stripe

Patent stripe

patents stripe