PubChemLite - 74039-54-6 (C30H30Cl3N7O3)

Structural Information

Molecular Formula

SMILES

C1CN(C2CCN(C3N2C1N(CC3)C(=O)NC4=CC=CC=C4Cl)C(=O)NC5=CC=CC=C5Cl)C(=O)NC6=CC=CC=C6Cl

InChI

InChI=1S/C30H30Cl3N7O3/c31-19-7-1-4-10-22(19)34-28(41)37-16-13-26-39(30(43)36-24-12-6-3-9-21(24)33)18-15-27-38(17-14-25(37)40(26)27)29(42)35-23-11-5-2-8-20(23)32/h1-12,25-27H,13-18H2,(H,34,41)(H,35,42)(H,36,43)

InChIKey

VHRIZTSUMMLCFP-UHFFFAOYSA-N

Compound name

2-N,6-N,10-N-tris(2-chlorophenyl)-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane-2,6,10-tricarboxamide

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]+	642.15488	235.3
[M+Na]+	664.13682	236.8
[M-H]-	640.14032	239.0
[M+NH4]+	659.18142	233.1
[M+K]+	680.11076	230.7
[M+H-H2O]+	624.14486	221.8
[M+HCOO]-	686.14580	227.9
[M+CH3COO]-	700.16145	236.1
[M+Na-2H]-	662.12227	233.7
[M]+	641.14705	232.7
[M]-	641.14815	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

642.15488

235.3

[M+Na]+

664.13682

236.8

[M-H]-

640.14032

239.0

[M+NH4]+

659.18142

233.1

[M+K]+

680.11076

230.7

[M+H-H2O]+

624.14486

221.8

[M+HCOO]-

686.14580

227.9

[M+CH3COO]-

700.16145

236.1

[M+Na-2H]-

662.12227

233.7

[M]+

641.14705

232.7

[M]-

641.14815

232.7

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

74039-54-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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