PubChemLite - Amd3166 (C28H52Cl2N8)

Structural Information

Molecular Formula

SMILES

C1CNCCNCCCN(CCNC1)CC2=CC(=C(C=C2Cl)CN3CCCNCCNCCCNCC3)Cl

InChI

InChI=1S/C28H52Cl2N8/c29-27-22-26(24-38-18-4-10-34-14-12-32-6-2-8-36-16-20-38)28(30)21-25(27)23-37-17-3-9-33-13-11-31-5-1-7-35-15-19-37/h21-22,31-36H,1-20,23-24H2

InChIKey

NYQPBUORMFOXKK-UHFFFAOYSA-N

Compound name

1-[[2,5-dichloro-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)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]+	571.37648	224.2
[M+Na]+	593.35842	217.9
[M-H]-	569.36192	208.8
[M+NH4]+	588.40302	208.4
[M+K]+	609.33236	208.5
[M+H-H2O]+	553.36646	213.8
[M+HCOO]-	615.36740	201.9
[M+CH3COO]-	629.38305	216.6
[M+Na-2H]-	591.34387	213.6
[M]+	570.36865	195.7
[M]-	570.36975	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.37648

224.2

[M+Na]+

593.35842

217.9

[M-H]-

569.36192

208.8

[M+NH4]+

588.40302

208.4

[M+K]+

609.33236

208.5

[M+H-H2O]+

553.36646

213.8

[M+HCOO]-

615.36740

201.9

[M+CH3COO]-

629.38305

216.6

[M+Na-2H]-

591.34387

213.6

[M]+

570.36865

195.7

[M]-

570.36975

195.7

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

Amd3166

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe