PubChemLite - Leq506 (C25H32N6O)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C2=NC=C(N=C2)C(C)(C)O)C3=NN=C(C(=C3C)C)CC4=CC=CC=C4

InChI

InChI=1S/C25H32N6O/c1-17-16-30(11-12-31(17)23-15-26-22(14-27-23)25(4,5)32)24-19(3)18(2)21(28-29-24)13-20-9-7-6-8-10-20/h6-10,14-15,17,32H,11-13,16H2,1-5H3/t17-/m1/s1

InChIKey

POERAARDVFVDLO-QGZVFWFLSA-N

Compound name

2-[5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol

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]+	433.27104	212.9
[M+Na]+	455.25298	228.8
[M+NH4]+	450.29758	217.5
[M+K]+	471.22692	221.2
[M-H]-	431.25648	217.5
[M+Na-2H]-	453.23843	221.6
[M]+	432.26321	216.6
[M]-	432.26431	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.27104

212.9

[M+Na]+

455.25298

228.8

[M+NH4]+

450.29758

217.5

[M+K]+

471.22692

221.2

[M-H]-

431.25648

217.5

[M+Na-2H]-

453.23843

221.6

[M]+

432.26321

216.6

[M]-

432.26431

216.6

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

Leq506

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe