478945-46-9 (C28H29N5O5)

Structural Information

Molecular Formula

SMILES

CN1C(C2(CN(CC(C1C3=CC=CC=N3)(C2=O)C(=O)OC)CC4=CC=CC=N4)C(=O)OC)C5=CC=CC=N5

InChI

InChI=1S/C28H29N5O5/c1-32-22(20-11-5-8-14-30-20)27(25(35)37-2)17-33(16-19-10-4-7-13-29-19)18-28(24(27)34,26(36)38-3)23(32)21-12-6-9-15-31-21/h4-15,22-23H,16-18H2,1-3H3

InChIKey

LVQMWOWPMUXJJQ-UHFFFAOYSA-N

Compound name

dimethyl 3-methyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

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]+	516.224136	226.0
[M+Na]+	538.206078	230.9
[M-H]-	514.209584	230.1
[M+NH4]+	533.250683	228.8
[M+K]+	554.180018	225.9
[M+H-H2O]+	498.214120	209.9
[M+HCOO]-	560.215061	232.3
[M+CH3COO]-	574.230711	230.0
[M+Na-2H]-	536.191526	227.5
[M]+	515.21631142	226.0
[M]-	515.21740858	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.224136

226.0

[M+Na]+

538.206078

230.9

[M-H]-

514.209584

230.1

[M+NH4]+

533.250683

228.8

[M+K]+

554.180018

225.9

[M+H-H2O]+

498.214120

209.9

[M+HCOO]-

560.215061

232.3

[M+CH3COO]-

574.230711

230.0

[M+Na-2H]-

536.191526

227.5

[M]+

515.21631142

226.0

[M]-

515.21740858

226.0

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

478945-46-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe