PubChemLite - Schembl674043 (C44H58N12)

Structural Information

Molecular Formula

SMILES

C1CNCC2=NC(=CC=C2)CN(CCNCC3=CC=CC(=N3)CN1)CC4=CC=C(C=C4)CN5CCNCC6=CC=CC(=N6)CNCCNCC7=NC(=CC=C7)C5

InChI

InChI=1S/C44H58N12/c1-5-37-25-45-17-19-47-27-41-9-3-11-43(53-41)33-55(23-21-49-29-39(7-1)51-37)31-35-13-15-36(16-14-35)32-56-24-22-50-30-40-8-2-6-38(52-40)26-46-18-20-48-28-42-10-4-12-44(34-56)54-42/h1-16,45-50H,17-34H2

InChIKey

WFEUKKAYFIIJEU-UHFFFAOYSA-N

Compound name

3-[[4-(3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaen-3-ylmethyl)phenyl]methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaene

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]+	755.49798	223.3
[M+Na]+	777.47992	217.0
[M-H]-	753.48342	208.0
[M+NH4]+	772.52452	201.0
[M+K]+	793.45386	206.0
[M+H-H2O]+	737.48796	211.2
[M+HCOO]-	799.48890	202.4
[M+CH3COO]-	813.50455	213.4
[M+Na-2H]-	775.46537	224.1
[M]+	754.49015	199.1
[M]-	754.49125	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

755.49798

223.3

[M+Na]+

777.47992

217.0

[M-H]-

753.48342

208.0

[M+NH4]+

772.52452

201.0

[M+K]+

793.45386

206.0

[M+H-H2O]+

737.48796

211.2

[M+HCOO]-

799.48890

202.4

[M+CH3COO]-

813.50455

213.4

[M+Na-2H]-

775.46537

224.1

[M]+

754.49015

199.1

[M]-

754.49125

199.1

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

Schembl674043

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe