PubChemLite - Brn 0468277 (C41H54N4O)

Structural Information

Molecular Formula

SMILES

CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)C(CCN(C(C)C)C(C)C)(C3=CC=CC=C3)C4=CC=CC=N4)C(C)C

InChI

InChI=1S/C41H54N4O/c1-31(2)44(32(3)4)29-25-40(35-19-11-9-12-20-35,37-23-15-17-27-42-37)39(46)41(36-21-13-10-14-22-36,38-24-16-18-28-43-38)26-30-45(33(5)6)34(7)8/h9-24,27-28,31-34H,25-26,29-30H2,1-8H3

InChIKey

YXKOIBYNUMLJAP-UHFFFAOYSA-N

Compound name

1,7-bis[di(propan-2-yl)amino]-3,5-diphenyl-3,5-dipyridin-2-ylheptan-4-one

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]+	619.43703	252.5
[M+Na]+	641.41897	246.8
[M-H]-	617.42247	261.0
[M+NH4]+	636.46357	249.5
[M+K]+	657.39291	243.2
[M+H-H2O]+	601.42701	237.8
[M+HCOO]-	663.42795	262.1
[M+CH3COO]-	677.44360	278.4
[M+Na-2H]-	639.40442	249.3
[M]+	618.42920	253.6
[M]-	618.43030	253.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.43703

252.5

[M+Na]+

641.41897

246.8

[M-H]-

617.42247

261.0

[M+NH4]+

636.46357

249.5

[M+K]+

657.39291

243.2

[M+H-H2O]+

601.42701

237.8

[M+HCOO]-

663.42795

262.1

[M+CH3COO]-

677.44360

278.4

[M+Na-2H]-

639.40442

249.3

[M]+

618.42920

253.6

[M]-

618.43030

253.6

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

Brn 0468277

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe