PubChemLite - Chembl538038 (C34H48Cl2N8)

Structural Information

Molecular Formula

SMILES

C1CNCC2=CC(=CC(=N2)CNCCCN(C1)CC3=CC=C(C=C3)CN4CCCNCC5=CC(=CC(=N5)CNCCC4)Cl)Cl

InChI

InChI=1S/C34H48Cl2N8/c35-29-17-31-21-37-9-1-13-43(14-2-10-38-22-32(18-29)41-31)25-27-5-7-28(8-6-27)26-44-15-3-11-39-23-33-19-30(36)20-34(42-33)24-40-12-4-16-44/h5-8,17-20,37-40H,1-4,9-16,21-26H2

InChIKey

JBTDSVLQLIFMGW-UHFFFAOYSA-N

Compound name

15-chloro-7-[[4-[(15-chloro-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-7-yl)methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene

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]+	639.34518	234.1
[M+Na]+	661.32712	231.9
[M-H]-	637.33062	220.9
[M+NH4]+	656.37172	220.0
[M+K]+	677.30106	222.1
[M+H-H2O]+	621.33516	222.7
[M+HCOO]-	683.33610	214.1
[M+CH3COO]-	697.35175	227.8
[M+Na-2H]-	659.31257	228.9
[M]+	638.33735	214.8
[M]-	638.33845	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.34518

234.1

[M+Na]+

661.32712

231.9

[M-H]-

637.33062

220.9

[M+NH4]+

656.37172

220.0

[M+K]+

677.30106

222.1

[M+H-H2O]+

621.33516

222.7

[M+HCOO]-

683.33610

214.1

[M+CH3COO]-

697.35175

227.8

[M+Na-2H]-

659.31257

228.9

[M]+

638.33735

214.8

[M]-

638.33845

214.8

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

Chembl538038

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe