PubChemLite - Tas0728 (C26H32N8O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1C)NC(=O)C2=NN(C3=NC=NC(=C23)N)[C@@H]4CCCN(C4)C(=O)C=C)CC(=O)N(C)C

InChI

InChI=1S/C26H32N8O3/c1-6-20(35)33-11-7-8-18(13-33)34-25-22(24(27)28-14-29-25)23(31-34)26(37)30-19-10-9-17(15(2)16(19)3)12-21(36)32(4)5/h6,9-10,14,18H,1,7-8,11-13H2,2-5H3,(H,30,37)(H2,27,28,29)/t18-/m1/s1

InChIKey

JCCIICHPRAAMGK-GOSISDBHSA-N

Compound name

4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-2,3-dimethylphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-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]+	505.26702	225.2
[M+Na]+	527.24896	230.3
[M-H]-	503.25246	231.2
[M+NH4]+	522.29356	227.3
[M+K]+	543.22290	224.9
[M+H-H2O]+	487.25700	213.1
[M+HCOO]-	549.25794	238.9
[M+CH3COO]-	563.27359	256.2
[M+Na-2H]-	525.23441	221.1
[M]+	504.25919	225.7
[M]-	504.26029	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.26702

225.2

[M+Na]+

527.24896

230.3

[M-H]-

503.25246

231.2

[M+NH4]+

522.29356

227.3

[M+K]+

543.22290

224.9

[M+H-H2O]+

487.25700

213.1

[M+HCOO]-

549.25794

238.9

[M+CH3COO]-

563.27359

256.2

[M+Na-2H]-

525.23441

221.1

[M]+

504.25919

225.7

[M]-

504.26029

225.7

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

Tas0728

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe