PubChemLite - 108446-08-8 (C26H25N3O)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C)N=C2C=C3C4=C(CCN3C(=O)N2C)C5=CC=CC=C5C=C4)C

InChI

InChI=1S/C26H25N3O/c1-16-13-17(2)25(18(3)14-16)27-24-15-23-22-10-9-19-7-5-6-8-20(19)21(22)11-12-29(23)26(30)28(24)4/h5-10,13-15H,11-12H2,1-4H3

InChIKey

AFQUGACYEVJNCX-UHFFFAOYSA-N

Compound name

5-methyl-4-(2,4,6-trimethylphenyl)imino-5,7-diazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2,11,13,15,17-hexaen-6-one

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]+	396.20705	201.9
[M+Na]+	418.18899	212.9
[M-H]-	394.19249	210.0
[M+NH4]+	413.23359	214.0
[M+K]+	434.16293	204.5
[M+H-H2O]+	378.19703	189.2
[M+HCOO]-	440.19797	219.1
[M+CH3COO]-	454.21362	211.4
[M+Na-2H]-	416.17444	205.8
[M]+	395.19922	204.0
[M]-	395.20032	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.20705

201.9

[M+Na]+

418.18899

212.9

[M-H]-

394.19249

210.0

[M+NH4]+

413.23359

214.0

[M+K]+

434.16293

204.5

[M+H-H2O]+

378.19703

189.2

[M+HCOO]-

440.19797

219.1

[M+CH3COO]-

454.21362

211.4

[M+Na-2H]-

416.17444

205.8

[M]+

395.19922

204.0

[M]-

395.20032

204.0

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

108446-08-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe