PubChemLite - Chembl278430 (C33H57N9)

Structural Information

Molecular Formula

SMILES

C1CNCCNCCCN(CCNC1)CC2=CC(=NC(=C2)C3=CC=CC=C3)CN4CCCNCCNCCCNCC4

InChI

InChI=1S/C33H57N9/c1-2-8-31(9-3-1)33-27-30(28-41-22-6-14-36-18-16-34-10-4-12-38-20-24-41)26-32(40-33)29-42-23-7-15-37-19-17-35-11-5-13-39-21-25-42/h1-3,8-9,26-27,34-39H,4-7,10-25,28-29H2

InChIKey

JMBAQNKPHSQCRU-UHFFFAOYSA-N

Compound name

1-[[2-phenyl-6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)pyridin-4-yl]methyl]-1,4,8,11-tetrazacyclotetradecane

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]+	580.48098	222.5
[M+Na]+	602.46292	213.7
[M-H]-	578.46642	209.2
[M+NH4]+	597.50752	202.9
[M+K]+	618.43686	203.6
[M+H-H2O]+	562.47096	211.3
[M+HCOO]-	624.47190	207.7
[M+CH3COO]-	638.48755	214.2
[M+Na-2H]-	600.44837	214.6
[M]+	579.47315	190.5
[M]-	579.47425	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.48098

222.5

[M+Na]+

602.46292

213.7

[M-H]-

578.46642

209.2

[M+NH4]+

597.50752

202.9

[M+K]+

618.43686

203.6

[M+H-H2O]+

562.47096

211.3

[M+HCOO]-

624.47190

207.7

[M+CH3COO]-

638.48755

214.2

[M+Na-2H]-

600.44837

214.6

[M]+

579.47315

190.5

[M]-

579.47425

190.5

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

Chembl278430

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe