Gemlapodect (C22H21N7O3)

Structural Information

Molecular Formula

SMILES

CN1C(=C(C=N1)C(=O)N2CCOCC2)C(=O)NC3=CC4=NC(=NN4C=C3)C5=CC=CC=C5

InChI

InChI=1S/C22H21N7O3/c1-27-19(17(14-23-27)22(31)28-9-11-32-12-10-28)21(30)24-16-7-8-29-18(13-16)25-20(26-29)15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,24,30)

InChIKey

MMCSMWHWVGGCGL-UHFFFAOYSA-N

Compound name

1-methyl-4-(morpholine-4-carbonyl)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide

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]+	432.177876	199.3
[M+Na]+	454.159818	206.0
[M-H]-	430.163324	206.9
[M+NH4]+	449.204423	202.5
[M+K]+	470.133758	200.8
[M+H-H2O]+	414.167860	186.5
[M+HCOO]-	476.168801	212.6
[M+CH3COO]-	490.184451	206.5
[M+Na-2H]-	452.145266	198.3
[M]+	431.17005142	199.3
[M]-	431.17114858	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.177876

199.3

[M+Na]+

454.159818

206.0

[M-H]-

430.163324

206.9

[M+NH4]+

449.204423

202.5

[M+K]+

470.133758

200.8

[M+H-H2O]+

414.167860

186.5

[M+HCOO]-

476.168801

212.6

[M+CH3COO]-

490.184451

206.5

[M+Na-2H]-

452.145266

198.3

[M]+

431.17005142

199.3

[M]-

431.17114858

199.3

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

Gemlapodect

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe