PubChemLite - 3-[2-[(4-imidazol-1-ylphenoxy)methyl]-3-methyl-benzofuran-4-yl]oxy-n-(3-pyridylmethyl)propan-1-amine (C28H28N4O3)

Structural Information

Molecular Formula

SMILES

CC1=C(OC2=C1C(=CC=C2)OCCCNCC3=CN=CC=C3)COC4=CC=C(C=C4)N5C=CN=C5

InChI

InChI=1S/C28H28N4O3/c1-21-27(19-34-24-10-8-23(9-11-24)32-15-14-31-20-32)35-26-7-2-6-25(28(21)26)33-16-4-13-30-18-22-5-3-12-29-17-22/h2-3,5-12,14-15,17,20,30H,4,13,16,18-19H2,1H3

InChIKey

ZISCYXQMTRZJEC-UHFFFAOYSA-N

Compound name

3-[[2-[(4-imidazol-1-ylphenoxy)methyl]-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine

Related CIDs

2D Structure

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]+	469.22344	211.6
[M+Na]+	491.20538	218.5
[M-H]-	467.20888	222.6
[M+NH4]+	486.24998	217.7
[M+K]+	507.17932	212.8
[M+H-H2O]+	451.21342	199.2
[M+HCOO]-	513.21436	232.6
[M+CH3COO]-	527.23001	220.1
[M+Na-2H]-	489.19083	212.8
[M]+	468.21561	218.5
[M]-	468.21671	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.22344

211.6

[M+Na]+

491.20538

218.5

[M-H]-

467.20888

222.6

[M+NH4]+

486.24998

217.7

[M+K]+

507.17932

212.8

[M+H-H2O]+

451.21342

199.2

[M+HCOO]-

513.21436

232.6

[M+CH3COO]-

527.23001

220.1

[M+Na-2H]-

489.19083

212.8

[M]+

468.21561

218.5

[M]-

468.21671

218.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-[2-[(4-imidazol-1-ylphenoxy)methyl]-3-methyl-benzofuran-4-yl]oxy-n-(3-pyridylmethyl)propan-1-amine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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