PubChemLite - Mg-s-2525 (C23H28N6O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1O)C)CNC2=NNC(=C2C(=O)N)NC3=CC=C(C=C3)N4CCOCC4

InChI

InChI=1S/C23H28N6O3/c1-14-11-16(12-15(2)20(14)30)13-25-22-19(21(24)31)23(28-27-22)26-17-3-5-18(6-4-17)29-7-9-32-10-8-29/h3-6,11-12,30H,7-10,13H2,1-2H3,(H2,24,31)(H3,25,26,27,28)

InChIKey

AWTYZRBONKSIES-UHFFFAOYSA-N

Compound name

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-(4-morpholin-4-ylanilino)-1H-pyrazole-4-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]+	437.22958	208.4
[M+Na]+	459.21152	218.4
[M+NH4]+	454.25612	212.1
[M+K]+	475.18546	215.6
[M-H]-	435.21502	215.3
[M+Na-2H]-	457.19697	213.6
[M]+	436.22175	211.3
[M]-	436.22285	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.22958

208.4

[M+Na]+

459.21152

218.4

[M+NH4]+

454.25612

212.1

[M+K]+

475.18546

215.6

[M-H]-

435.21502

215.3

[M+Na-2H]-

457.19697

213.6

[M]+

436.22175

211.3

[M]-

436.22285

211.3

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

Mg-s-2525

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe