PubChemLite - Tris (zn2+-cyclen) (C40H72N12)

Structural Information

Molecular Formula

SMILES

C1CNCCN(CCNCCN1)CC2=CC=C(C=C2)CN3CCNCCN(CCNCC3)CC4=CC=C(C=C4)CN5CCNCCNCCNCC5

InChI

InChI=1S/C40H72N12/c1-5-39(6-2-37(1)33-49-25-17-43-13-9-41-10-14-44-18-26-49)35-51-29-21-47-23-31-52(32-24-48-22-30-51)36-40-7-3-38(4-8-40)34-50-27-19-45-15-11-42-12-16-46-20-28-50/h1-8,41-48H,9-36H2

InChIKey

DAVAIDIKMIOUCP-UHFFFAOYSA-N

Compound name

1,7-bis[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,7,10-tetrazacyclododecane

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]+	721.60758	230.7
[M+Na]+	743.58952	218.6
[M-H]-	719.59302	213.1
[M+NH4]+	738.63412	201.3
[M+K]+	759.56346	208.2
[M+H-H2O]+	703.59756	220.2
[M+HCOO]-	765.59850	206.9
[M+CH3COO]-	779.61415	217.6
[M+Na-2H]-	741.57497	219.7
[M]+	720.59975	194.1
[M]-	720.60085	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.60758

230.7

[M+Na]+

743.58952

218.6

[M-H]-

719.59302

213.1

[M+NH4]+

738.63412

201.3

[M+K]+

759.56346

208.2

[M+H-H2O]+

703.59756

220.2

[M+HCOO]-

765.59850

206.9

[M+CH3COO]-

779.61415

217.6

[M+Na-2H]-

741.57497

219.7

[M]+

720.59975

194.1

[M]-

720.60085

194.1

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

Tris (zn2+-cyclen)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe