CID 454261

Jm2936

Structural Information

Molecular Formula

C₂₃H₅₂N₈

SMILES

C1CNCCNCCCN(CCNC1)CCCC2CNCCCNCCNCCCN2

InChI

InChI=1S/C23H52N8/c1(6-23-22-29-11-3-8-25-14-15-26-10-4-13-30-23)19-31-20-5-12-27-17-16-24-7-2-9-28-18-21-31/h23-30H,1-22H2

InChIKey

DJJMZDHPUKDYAB-UHFFFAOYSA-N

Compound name

1-[3-(1,4,8,11-tetrazacyclotetradec-2-yl)propyl]-1,4,8,11-tetrazacyclotetradecane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 440.4315 Da
Monoisotopic Mass: -1.0
XlogP (predicted)

Profile

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]+	441.43878	206.1
[M+Na]+	463.42072	197.1
[M-H]-	439.42422	186.8
[M+NH4]+	458.46532	193.0
[M+K]+	479.39466	190.0
[M+H-H2O]+	423.42876	197.7
[M+HCOO]-	485.42970	191.8
[M+CH3COO]-	499.44535	198.9
[M+Na-2H]-	461.40617	197.9
[M]+	440.43095	172.6
[M]-	440.43205	172.6

Literature stripe

literature stripe

Patent stripe

patents stripe