Az6102 (C25H28N6O)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(C[C@@H](N1)C)C2=NC=C(C(=C2)C)C3=CC=C(C=C3)C4=NC5=C(C=CN5C)C(=O)N4

InChI

InChI=1S/C25H28N6O/c1-15-11-22(31-13-16(2)27-17(3)14-31)26-12-21(15)18-5-7-19(8-6-18)23-28-24-20(25(32)29-23)9-10-30(24)4/h5-12,16-17,27H,13-14H2,1-4H3,(H,28,29,32)/t16-,17+

InChIKey

WCPTUQOMNJBIET-CALCHBBNSA-N

Compound name

2-[4-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methyl-3-pyridinyl]phenyl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

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]+	429.239726	213.9
[M+Na]+	451.221668	223.6
[M-H]-	427.225174	218.1
[M+NH4]+	446.266273	216.9
[M+K]+	467.195608	212.4
[M+H-H2O]+	411.229710	200.3
[M+HCOO]-	473.230651	223.1
[M+CH3COO]-	487.246301	219.8
[M+Na-2H]-	449.207116	211.0
[M]+	428.23190142	211.1
[M]-	428.23299858	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.239726

213.9

[M+Na]+

451.221668

223.6

[M-H]-

427.225174

218.1

[M+NH4]+

446.266273

216.9

[M+K]+

467.195608

212.4

[M+H-H2O]+

411.229710

200.3

[M+HCOO]-

473.230651

223.1

[M+CH3COO]-

487.246301

219.8

[M+Na-2H]-

449.207116

211.0

[M]+

428.23190142

211.1

[M]-

428.23299858

211.1

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

Az6102

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe