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	217.9
[M+Na]+	455.25298	224.3
[M-H]-	431.25648	220.8
[M+NH4]+	450.29758	218.1
[M+K]+	471.22692	215.2
[M+H-H2O]+	415.26102	203.3
[M+HCOO]-	477.26196	224.8
[M+CH3COO]-	491.27761	222.6
[M+Na-2H]-	453.23843	217.6
[M]+	432.26321	214.9
[M]-	432.26431	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.27104

217.9

[M+Na]+

455.25298

224.3

[M-H]-

431.25648

220.8

[M+NH4]+

450.29758

218.1

[M+K]+

471.22692

215.2

[M+H-H2O]+

415.26102

203.3

[M+HCOO]-

477.26196

224.8

[M+CH3COO]-

491.27761

222.6

[M+Na-2H]-

453.23843

217.6

[M]+

432.26321

214.9

[M]-

432.26431

214.9

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