PubChemLite - Schembl29823861 (C34H58N8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H58N8/c1-7-31(29-41-23-5-15-37-19-17-35-11-3-13-39-21-25-41)27-33(9-1)34-10-2-8-32(28-34)30-42-24-6-16-38-20-18-36-12-4-14-40-22-26-42/h1-2,7-10,27-28,35-40H,3-6,11-26,29-30H2

InChIKey

HMIWFQMAZGWHMZ-UHFFFAOYSA-N

Compound name

1-[[3-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]phenyl]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]+	579.48573	223.1
[M+Na]+	601.46767	213.7
[M-H]-	577.47117	210.4
[M+NH4]+	596.51227	204.5
[M+K]+	617.44161	203.8
[M+H-H2O]+	561.47571	212.3
[M+HCOO]-	623.47665	209.0
[M+CH3COO]-	637.49230	215.0
[M+Na-2H]-	599.45312	214.6
[M]+	578.47790	190.5
[M]-	578.47900	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.48573

223.1

[M+Na]+

601.46767

213.7

[M-H]-

577.47117

210.4

[M+NH4]+

596.51227

204.5

[M+K]+

617.44161

203.8

[M+H-H2O]+

561.47571

212.3

[M+HCOO]-

623.47665

209.0

[M+CH3COO]-

637.49230

215.0

[M+Na-2H]-

599.45312

214.6

[M]+

578.47790

190.5

[M]-

578.47900

190.5

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

Schembl29823861

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe