PubChemLite - Schembl29823882 (C32H56N10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H56N10/c1-7-33-15-17-35-11-3-21-41(23-19-37-9-1)27-29-5-13-39-31(25-29)32-26-30(6-14-40-32)28-42-22-4-12-36-18-16-34-8-2-10-38-20-24-42/h5-6,13-14,25-26,33-38H,1-4,7-12,15-24,27-28H2

InChIKey

PGEQTORRJVBGAW-UHFFFAOYSA-N

Compound name

1-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)pyridin-2-yl]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]+	581.47621	221.9
[M+Na]+	603.45815	213.8
[M-H]-	579.46165	208.1
[M+NH4]+	598.50275	201.4
[M+K]+	619.43209	203.5
[M+H-H2O]+	563.46619	210.3
[M+HCOO]-	625.46713	206.4
[M+CH3COO]-	639.48278	213.5
[M+Na-2H]-	601.44360	214.7
[M]+	580.46838	190.5
[M]-	580.46948	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.47621

221.9

[M+Na]+

603.45815

213.8

[M-H]-

579.46165

208.1

[M+NH4]+

598.50275

201.4

[M+K]+

619.43209

203.5

[M+H-H2O]+

563.46619

210.3

[M+HCOO]-

625.46713

206.4

[M+CH3COO]-

639.48278

213.5

[M+Na-2H]-

601.44360

214.7

[M]+

580.46838

190.5

[M]-

580.46948

190.5

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

Schembl29823882

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe