PubChemLite - Nsc672306 (C26H22N6)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C(=N1)C3=CC=CC=C3)C4=NN=C(N4C5=CC=CC=C5N2C)C6=CC=CC=C6

InChI

InChI=1S/C26H22N6/c1-3-31-26-22(23(29-31)18-12-6-4-7-13-18)25-28-27-24(19-14-8-5-9-15-19)32(25)21-17-11-10-16-20(21)30(26)2/h4-17H,3H2,1-2H3

InChIKey

WCZMZQJLAATVOR-UHFFFAOYSA-N

Compound name

10-ethyl-12-methyl-3,8-diphenyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7(11),8,13,15-heptaene

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]+	419.19786	208.6
[M+Na]+	441.17980	221.4
[M-H]-	417.18330	216.8
[M+NH4]+	436.22440	217.2
[M+K]+	457.15374	214.1
[M+H-H2O]+	401.18784	195.3
[M+HCOO]-	463.18878	223.7
[M+CH3COO]-	477.20443	217.2
[M+Na-2H]-	439.16525	209.5
[M]+	418.19003	210.5
[M]-	418.19113	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.19786

208.6

[M+Na]+

441.17980

221.4

[M-H]-

417.18330

216.8

[M+NH4]+

436.22440

217.2

[M+K]+

457.15374

214.1

[M+H-H2O]+

401.18784

195.3

[M+HCOO]-

463.18878

223.7

[M+CH3COO]-

477.20443

217.2

[M+Na-2H]-

439.16525

209.5

[M]+

418.19003

210.5

[M]-

418.19113

210.5

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

Nsc672306

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe