PubChemLite - 23352-39-8 (C30H30Br3N7O3)

Structural Information

Molecular Formula

SMILES

C1CN(C2CCN(C3N2C1N(CC3)C(=O)NC4=CC=C(C=C4)Br)C(=O)NC5=CC=C(C=C5)Br)C(=O)NC6=CC=C(C=C6)Br

InChI

InChI=1S/C30H30Br3N7O3/c31-19-1-7-22(8-2-19)34-28(41)37-16-13-26-39(30(43)36-24-11-5-21(33)6-12-24)18-15-27-38(17-14-25(37)40(26)27)29(42)35-23-9-3-20(32)4-10-23/h1-12,25-27H,13-18H2,(H,34,41)(H,35,42)(H,36,43)

InChIKey

CNGWIOJMLNVHKO-UHFFFAOYSA-N

Compound name

2-N,6-N,10-N-tris(4-bromophenyl)-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]+	774.00331	202.2
[M+Na]+	795.98525	200.0
[M-H]-	771.98875	207.1
[M+NH4]+	791.02985	203.2
[M+K]+	811.95919	188.3
[M+H-H2O]+	755.99329	212.8
[M+HCOO]-	817.99423	201.8
[M+CH3COO]-	832.00988	204.7
[M+Na-2H]-	793.97070	201.9
[M]+	772.99548	236.2
[M]-	772.99658	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

774.00331

202.2

[M+Na]+

795.98525

200.0

[M-H]-

771.98875

207.1

[M+NH4]+

791.02985

203.2

[M+K]+

811.95919

188.3

[M+H-H2O]+

755.99329

212.8

[M+HCOO]-

817.99423

201.8

[M+CH3COO]-

832.00988

204.7

[M+Na-2H]-

793.97070

201.9

[M]+

772.99548

236.2

[M]-

772.99658

236.2

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

23352-39-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe