PubChemLite - Chembl553964 (C32H48N10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H48N10/c1-9-33-17-29-21-37-22-30(39-29)18-34-10-2-14-41(13-1)25-27-5-7-28(8-6-27)26-42-15-3-11-35-19-31-23-38-24-32(40-31)20-36-12-4-16-42/h5-8,21-24,33-36H,1-4,9-20,25-26H2

InChIKey

TXAHPNSSLPJBPG-UHFFFAOYSA-N

Compound name

7-[[4-(3,7,11,15,17-pentazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-7-ylmethyl)phenyl]methyl]-3,7,11,15,17-pentazabicyclo[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]+	573.41368	222.5
[M+Na]+	595.39562	218.9
[M-H]-	571.39912	208.3
[M+NH4]+	590.44022	206.6
[M+K]+	611.36956	209.0
[M+H-H2O]+	555.40366	211.2
[M+HCOO]-	617.40460	209.7
[M+CH3COO]-	631.42025	216.2
[M+Na-2H]-	593.38107	220.9
[M]+	572.40585	199.6
[M]-	572.40695	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.41368

222.5

[M+Na]+

595.39562

218.9

[M-H]-

571.39912

208.3

[M+NH4]+

590.44022

206.6

[M+K]+

611.36956

209.0

[M+H-H2O]+

555.40366

211.2

[M+HCOO]-

617.40460

209.7

[M+CH3COO]-

631.42025

216.2

[M+Na-2H]-

593.38107

220.9

[M]+

572.40585

199.6

[M]-

572.40695

199.6

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

Chembl553964

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe