PubChemLite - Bis(3-methoxyphenyl)-methyl-[?] (C26H22N6O2)

Structural Information

Molecular Formula

SMILES

CC1C2=NN=C(N2C3=CC=CC=C3N4C1=NN=C4C5=CC(=CC=C5)OC)C6=CC(=CC=C6)OC

InChI

InChI=1S/C26H22N6O2/c1-16-23-27-29-25(17-8-6-10-19(14-17)33-2)31(23)21-12-4-5-13-22(21)32-24(16)28-30-26(32)18-9-7-11-20(15-18)34-3/h4-16H,1-3H3

InChIKey

CZUYEDPPRVHQBC-UHFFFAOYSA-N

Compound name

3,11-bis(3-methoxyphenyl)-7-methyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-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]+	451.18770	215.1
[M+Na]+	473.16964	227.9
[M-H]-	449.17314	223.8
[M+NH4]+	468.21424	222.5
[M+K]+	489.14358	222.6
[M+H-H2O]+	433.17768	201.9
[M+HCOO]-	495.17862	230.2
[M+CH3COO]-	509.19427	223.5
[M+Na-2H]-	471.15509	215.5
[M]+	450.17987	219.6
[M]-	450.18097	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.18770

215.1

[M+Na]+

473.16964

227.9

[M-H]-

449.17314

223.8

[M+NH4]+

468.21424

222.5

[M+K]+

489.14358

222.6

[M+H-H2O]+

433.17768

201.9

[M+HCOO]-

495.17862

230.2

[M+CH3COO]-

509.19427

223.5

[M+Na-2H]-

471.15509

215.5

[M]+

450.17987

219.6

[M]-

450.18097

219.6

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

Bis(3-methoxyphenyl)-methyl-[?]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe