PubChemLite - Chembl1195483 (C34H50N8)

Structural Information

Molecular Formula

SMILES

C1CNCC2=NC(=CC=C2)CNCCCN(C1)CC3=CC=C(C=C3)CN4CCCNCC5=NC(=CC=C5)CNCCC4

InChI

InChI=1S/C34H50N8/c1-7-31-23-35-15-3-19-41(20-4-16-36-24-32(8-1)39-31)27-29-11-13-30(14-12-29)28-42-21-5-17-37-25-33-9-2-10-34(40-33)26-38-18-6-22-42/h1-2,7-14,35-38H,3-6,15-28H2

InChIKey

ZWIVKPBPPOONGA-UHFFFAOYSA-N

Compound name

7-[[4-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-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]+	571.42311	223.4
[M+Na]+	593.40505	218.6
[M-H]-	569.40855	210.4
[M+NH4]+	588.44965	209.5
[M+K]+	609.37899	209.1
[M+H-H2O]+	553.41309	212.7
[M+HCOO]-	615.41403	212.0
[M+CH3COO]-	629.42968	217.4
[M+Na-2H]-	591.39050	220.6
[M]+	570.41528	199.5
[M]-	570.41638	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.42311

223.4

[M+Na]+

593.40505

218.6

[M-H]-

569.40855

210.4

[M+NH4]+

588.44965

209.5

[M+K]+

609.37899

209.1

[M+H-H2O]+

553.41309

212.7

[M+HCOO]-

615.41403

212.0

[M+CH3COO]-

629.42968

217.4

[M+Na-2H]-

591.39050

220.6

[M]+

570.41528

199.5

[M]-

570.41638

199.5

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

Chembl1195483

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe