PubChemLite - 1310692-64-8 (C29H31N7)

Structural Information

Molecular Formula

SMILES

CCC1=NC2=C(N1C3CCC4=C3C=CC(=C4)C5=CC=CC=C5C6=NNN=N6)N=C(C=C2C)CC(C)C

InChI

InChI=1S/C29H31N7/c1-5-26-31-27-18(4)15-21(14-17(2)3)30-29(27)36(26)25-13-11-20-16-19(10-12-23(20)25)22-8-6-7-9-24(22)28-32-34-35-33-28/h6-10,12,15-17,25H,5,11,13-14H2,1-4H3,(H,32,33,34,35)

InChIKey

HHFWRZYDWOGTJX-UHFFFAOYSA-N

Compound name

2-ethyl-7-methyl-5-(2-methylpropyl)-3-[5-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]imidazo[4,5-b]pyridine

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]+	478.27138	219.6
[M+Na]+	500.25332	229.0
[M-H]-	476.25682	226.6
[M+NH4]+	495.29792	224.7
[M+K]+	516.22726	219.1
[M+H-H2O]+	460.26136	207.1
[M+HCOO]-	522.26230	231.0
[M+CH3COO]-	536.27795	226.1
[M+Na-2H]-	498.23877	212.6
[M]+	477.26355	222.4
[M]-	477.26465	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.27138

219.6

[M+Na]+

500.25332

229.0

[M-H]-

476.25682

226.6

[M+NH4]+

495.29792

224.7

[M+K]+

516.22726

219.1

[M+H-H2O]+

460.26136

207.1

[M+HCOO]-

522.26230

231.0

[M+CH3COO]-

536.27795

226.1

[M+Na-2H]-

498.23877

212.6

[M]+

477.26355

222.4

[M]-

477.26465

222.4

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

1310692-64-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe