PubChemLite - Chembl4758644 (C36H44N2O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)CNCCO)OCC2=C(C(=CC=C2)C3=CC=CC(=C3C)COC4=C(C=C(C=C4)CNCCO)C)C

InChI

InChI=1S/C36H44N2O4/c1-25-19-29(21-37-15-17-39)11-13-35(25)41-23-31-7-5-9-33(27(31)3)34-10-6-8-32(28(34)4)24-42-36-14-12-30(20-26(36)2)22-38-16-18-40/h5-14,19-20,37-40H,15-18,21-24H2,1-4H3

InChIKey

OXBVQSJSNDTUEX-UHFFFAOYSA-N

Compound name

2-[[4-[[3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol

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]+	569.33738	247.3
[M+Na]+	591.31932	249.9
[M-H]-	567.32282	256.3
[M+NH4]+	586.36392	249.0
[M+K]+	607.29326	242.9
[M+H-H2O]+	551.32736	233.8
[M+HCOO]-	613.32830	265.5
[M+CH3COO]-	627.34395	262.2
[M+Na-2H]-	589.30477	243.1
[M]+	568.32955	251.7
[M]-	568.33065	251.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.33738

247.3

[M+Na]+

591.31932

249.9

[M-H]-

567.32282

256.3

[M+NH4]+

586.36392

249.0

[M+K]+

607.29326

242.9

[M+H-H2O]+

551.32736

233.8

[M+HCOO]-

613.32830

265.5

[M+CH3COO]-

627.34395

262.2

[M+Na-2H]-

589.30477

243.1

[M]+

568.32955

251.7

[M]-

568.33065

251.7

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

Chembl4758644

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe