PubChemLite - Unii-c39rw7kt94 (C30H28N8O)

Structural Information

Molecular Formula

SMILES

CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)N=C(C(=C2)C6=CC=CC=[N+]6[O-])C

InChI

InChI=1S/C30H28N8O/c1-3-4-12-28-32-26-18-25(27-11-7-8-17-38(27)39)20(2)31-30(26)37(28)19-21-13-15-22(16-14-21)23-9-5-6-10-24(23)29-33-35-36-34-29/h5-11,13-18H,3-4,12,19H2,1-2H3,(H,33,34,35,36)

InChIKey

DCYGPXCSWDZTIF-UHFFFAOYSA-N

Compound name

2-butyl-5-methyl-6-(1-oxidopyridin-1-ium-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]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]+	517.24588	227.3
[M+Na]+	539.22782	234.8
[M-H]-	515.23132	233.2
[M+NH4]+	534.27242	224.6
[M+K]+	555.20176	218.1
[M+H-H2O]+	499.23586	215.7
[M+HCOO]-	561.23680	237.8
[M+CH3COO]-	575.25245	231.4
[M+Na-2H]-	537.21327	227.9
[M]+	516.23805	226.1
[M]-	516.23915	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.24588

227.3

[M+Na]+

539.22782

234.8

[M-H]-

515.23132

233.2

[M+NH4]+

534.27242

224.6

[M+K]+

555.20176

218.1

[M+H-H2O]+

499.23586

215.7

[M+HCOO]-

561.23680

237.8

[M+CH3COO]-

575.25245

231.4

[M+Na-2H]-

537.21327

227.9

[M]+

516.23805

226.1

[M]-

516.23915

226.1

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

Unii-c39rw7kt94

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe