PubChemLite - Nsc666282 (C25H24N4O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=NC3=CC=CC=C3N2C4=C1CCN4CCC5=CC(=C(C=C5)OC)OC)C#N

InChI

InChI=1S/C25H24N4O2/c1-16-18-11-13-28(12-10-17-8-9-22(30-2)23(14-17)31-3)25(18)29-21-7-5-4-6-20(21)27-24(29)19(16)15-26/h4-9,14H,10-13H2,1-3H3

InChIKey

QKTROTCJGIVMQM-UHFFFAOYSA-N

Compound name

3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile

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]+	413.19718	202.5
[M+Na]+	435.17912	215.5
[M-H]-	411.18262	206.2
[M+NH4]+	430.22372	214.0
[M+K]+	451.15306	204.2
[M+H-H2O]+	395.18716	185.7
[M+HCOO]-	457.18810	216.1
[M+CH3COO]-	471.20375	210.3
[M+Na-2H]-	433.16457	201.2
[M]+	412.18935	203.2
[M]-	412.19045	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.19718

202.5

[M+Na]+

435.17912

215.5

[M-H]-

411.18262

206.2

[M+NH4]+

430.22372

214.0

[M+K]+

451.15306

204.2

[M+H-H2O]+

395.18716

185.7

[M+HCOO]-

457.18810

216.1

[M+CH3COO]-

471.20375

210.3

[M+Na-2H]-

433.16457

201.2

[M]+

412.18935

203.2

[M]-

412.19045

203.2

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

Nsc666282

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe