PubChemLite - Amd7058 (C28H37N5)

Structural Information

Molecular Formula

SMILES

C1CNCCNCCN(CCC2=CC=CC1=C2)CC3=CC=C(C=C3)CNCC4=CC=CC=N4

InChI

InChI=1S/C28H37N5/c1-2-13-32-28(6-1)22-31-21-26-7-9-27(10-8-26)23-33-18-12-25-5-3-4-24(20-25)11-14-29-15-16-30-17-19-33/h1-10,13,20,29-31H,11-12,14-19,21-23H2

InChIKey

MYSABICLLLMKTA-UHFFFAOYSA-N

Compound name

N-(pyridin-2-ylmethyl)-1-[4-(4,7,10-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-4-ylmethyl)phenyl]methanamine

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]+	444.31218	203.9
[M+Na]+	466.29412	203.3
[M-H]-	442.29762	200.8
[M+NH4]+	461.33872	203.0
[M+K]+	482.26806	194.6
[M+H-H2O]+	426.30216	193.5
[M+HCOO]-	488.30310	210.2
[M+CH3COO]-	502.31875	205.6
[M+Na-2H]-	464.27957	206.3
[M]+	443.30435	190.3
[M]-	443.30545	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.31218

203.9

[M+Na]+

466.29412

203.3

[M-H]-

442.29762

200.8

[M+NH4]+

461.33872

203.0

[M+K]+

482.26806

194.6

[M+H-H2O]+

426.30216

193.5

[M+HCOO]-

488.30310

210.2

[M+CH3COO]-

502.31875

205.6

[M+Na-2H]-

464.27957

206.3

[M]+

443.30435

190.3

[M]-

443.30545

190.3

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

Amd7058

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe