PubChemLite - Unii-3euz070lln (C34H50N8)

Structural Information

Molecular Formula

SMILES

C1CNCCN(CCNCCC2=CC=CC1=N2)CC3=CC=C(C=C3)CN4CCNCCC5=NC(=CC=C5)CCNCC4

InChI

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

InChIKey

LYOIMQOXLSAORE-UHFFFAOYSA-N

Compound name

7-[[4-(4,7,10,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]-4,7,10,17-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	229.8
[M+Na]+	593.40505	240.0
[M+NH4]+	588.44965	231.6
[M+K]+	609.37899	231.7
[M-H]-	569.40855	232.1
[M+Na-2H]-	591.39050	233.4
[M]+	570.41528	231.0
[M]-	570.41638	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.42311

229.8

[M+Na]+

593.40505

240.0

[M+NH4]+

588.44965

231.6

[M+K]+

609.37899

231.7

[M-H]-

569.40855

232.1

[M+Na-2H]-

591.39050

233.4

[M]+

570.41528

231.0

[M]-

570.41638

231.0

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

Unii-3euz070lln

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe