PubChemLite - Schembl673928 (C32H56N8)

Structural Information

Molecular Formula

SMILES

C1CNCCNCCCN(CCNC1)CC2=CC=C(C3=CC=CC=C23)CN4CCCNCCNCCCNCC4

InChI

InChI=1S/C32H56N8/c1-2-8-32-30(28-40-24-6-16-36-20-18-34-12-4-14-38-22-26-40)10-9-29(31(32)7-1)27-39-23-5-15-35-19-17-33-11-3-13-37-21-25-39/h1-2,7-10,33-38H,3-6,11-28H2

InChIKey

MSNPWEIMBZUZLW-UHFFFAOYSA-N

Compound name

1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)naphthalen-1-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]+	553.47005	221.9
[M+Na]+	575.45199	213.5
[M-H]-	551.45549	207.3
[M+NH4]+	570.49659	205.6
[M+K]+	591.42593	204.0
[M+H-H2O]+	535.46003	211.9
[M+HCOO]-	597.46097	207.0
[M+CH3COO]-	611.47662	214.1
[M+Na-2H]-	573.43744	214.2
[M]+	552.46222	189.9
[M]-	552.46332	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.47005

221.9

[M+Na]+

575.45199

213.5

[M-H]-

551.45549

207.3

[M+NH4]+

570.49659

205.6

[M+K]+

591.42593

204.0

[M+H-H2O]+

535.46003

211.9

[M+HCOO]-

597.46097

207.0

[M+CH3COO]-

611.47662

214.1

[M+Na-2H]-

573.43744

214.2

[M]+

552.46222

189.9

[M]-

552.46332

189.9

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

Schembl673928

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe