PubChemLite - Schembl14578062 (C40H36N6)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2CN(CC4=CC=CC=N4)CC5=CC=CC=N5)CN(CC6=CC=CC=N6)CC7=CC=CC=N7

InChI

InChI=1S/C40H36N6/c1-2-18-36-35(17-1)39(29-45(25-31-13-5-9-21-41-31)26-32-14-6-10-22-42-32)37-19-3-4-20-38(37)40(36)30-46(27-33-15-7-11-23-43-33)28-34-16-8-12-24-44-34/h1-24H,25-30H2

InChIKey

DNKGFGZIVLXWOY-UHFFFAOYSA-N

Compound name

N-[[10-[[bis(pyridin-2-ylmethyl)amino]methyl]anthracen-9-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine

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]+	601.30748	245.4
[M+Na]+	623.28942	247.1
[M-H]-	599.29292	255.8
[M+NH4]+	618.33402	241.6
[M+K]+	639.26336	236.3
[M+H-H2O]+	583.29746	225.4
[M+HCOO]-	645.29840	259.9
[M+CH3COO]-	659.31405	247.7
[M+Na-2H]-	621.27487	251.9
[M]+	600.29965	245.0
[M]-	600.30075	245.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.30748

245.4

[M+Na]+

623.28942

247.1

[M-H]-

599.29292

255.8

[M+NH4]+

618.33402

241.6

[M+K]+

639.26336

236.3

[M+H-H2O]+

583.29746

225.4

[M+HCOO]-

645.29840

259.9

[M+CH3COO]-

659.31405

247.7

[M+Na-2H]-

621.27487

251.9

[M]+

600.29965

245.0

[M]-

600.30075

245.0

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

Schembl14578062

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe