PubChemLite - Chembl555039 (C34H50N8O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H50N8O2/c43-33-17-29-21-35-9-1-13-41(14-2-10-36-22-30(18-33)39-29)25-27-5-7-28(8-6-27)26-42-15-3-11-37-23-31-19-34(44)20-32(40-31)24-38-12-4-16-42/h5-8,17-20,35-38H,1-4,9-16,21-26H2,(H,39,43)(H,40,44)

InChIKey

RUCPLYYWZKSLQD-UHFFFAOYSA-N

Compound name

7-[[4-[(15-oxo-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13-dien-7-yl)methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13-dien-15-one

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]+	603.41298	232.3
[M+Na]+	625.39492	228.7
[M-H]-	601.39842	218.4
[M+NH4]+	620.43952	216.5
[M+K]+	641.36886	218.6
[M+H-H2O]+	585.40296	223.6
[M+HCOO]-	647.40390	218.9
[M+CH3COO]-	661.41955	225.6
[M+Na-2H]-	623.38037	228.2
[M]+	602.40515	207.9
[M]-	602.40625	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.41298

232.3

[M+Na]+

625.39492

228.7

[M-H]-

601.39842

218.4

[M+NH4]+

620.43952

216.5

[M+K]+

641.36886

218.6

[M+H-H2O]+

585.40296

223.6

[M+HCOO]-

647.40390

218.9

[M+CH3COO]-

661.41955

225.6

[M+Na-2H]-

623.38037

228.2

[M]+

602.40515

207.9

[M]-

602.40625

207.9

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

Chembl555039

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe