PubChemLite - I.s. 3345 (C34H54N4)

Structural Information

Molecular Formula

SMILES

CN1CCC[N+]2(CCC(CC2)(CN(CCC[N+]3(CCC(C1)(CC3)C4=CC=CC=C4)C)C)C5=CC=CC=C5)C

InChI

InChI=1S/C34H54N4/c1-35-21-11-23-37(3)27-19-34(20-28-37,32-15-9-6-10-16-32)30-36(2)22-12-24-38(4)25-17-33(29-35,18-26-38)31-13-7-5-8-14-31/h5-10,13-16H,11-12,17-30H2,1-4H3/q+2

InChIKey

SDDGKABHLUZWTA-UHFFFAOYSA-N

Compound name

1,5,10,14-tetramethyl-7,16-diphenyl-5,14-diaza-1,10-diazoniatricyclo[14.2.2.27,10]docosane

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]+	519.44218	203.7
[M+Na]+	541.42412	193.3
[M-H]-	517.42762	181.3
[M+NH4]+	536.46872	207.4
[M+K]+	557.39806	184.2
[M+H-H2O]+	501.43216	192.9
[M+HCOO]-	563.43310	186.2
[M+CH3COO]-	577.44875	195.9
[M+Na-2H]-	539.40957	207.3
[M]+	518.43435	188.9
[M]-	518.43545	188.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.44218

203.7

[M+Na]+

541.42412

193.3

[M-H]-

517.42762

181.3

[M+NH4]+

536.46872

207.4

[M+K]+

557.39806

184.2

[M+H-H2O]+

501.43216

192.9

[M+HCOO]-

563.43310

186.2

[M+CH3COO]-

577.44875

195.9

[M+Na-2H]-

539.40957

207.3

[M]+

518.43435

188.9

[M]-

518.43545

188.9

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

I.s. 3345

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe