PubChemLite - Schembl19116630 (C35H33N5O3)

Structural Information

Molecular Formula

SMILES

C1COCCN1CCNCC2=C(N=C(O2)COC3=NC=CC(=C3C#N)C4=CC=CC=C4)C5=CC=C(C=C5)C6=CC=CC=C6

InChI

InChI=1S/C35H33N5O3/c36-23-31-30(28-9-5-2-6-10-28)15-16-38-35(31)42-25-33-39-34(29-13-11-27(12-14-29)26-7-3-1-4-8-26)32(43-33)24-37-17-18-40-19-21-41-22-20-40/h1-16,37H,17-22,24-25H2

InChIKey

LEMZNPCBMGJIOU-UHFFFAOYSA-N

Compound name

2-[[5-[(2-morpholin-4-ylethylamino)methyl]-4-(4-phenylphenyl)-1,3-oxazol-2-yl]methoxy]-4-phenylpyridine-3-carbonitrile

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]+	572.26564	235.3
[M+Na]+	594.24758	240.4
[M-H]-	570.25108	243.4
[M+NH4]+	589.29218	230.7
[M+K]+	610.22152	230.2
[M+H-H2O]+	554.25562	212.6
[M+HCOO]-	616.25656	244.6
[M+CH3COO]-	630.27221	237.4
[M+Na-2H]-	592.23303	232.0
[M]+	571.25781	228.2
[M]-	571.25891	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.26564

235.3

[M+Na]+

594.24758

240.4

[M-H]-

570.25108

243.4

[M+NH4]+

589.29218

230.7

[M+K]+

610.22152

230.2

[M+H-H2O]+

554.25562

212.6

[M+HCOO]-

616.25656

244.6

[M+CH3COO]-

630.27221

237.4

[M+Na-2H]-

592.23303

232.0

[M]+

571.25781

228.2

[M]-

571.25891

228.2

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

Schembl19116630

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe