PubChemLite - Yk-029a (C27H32N8O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC=C2C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC

InChI

InChI=1S/C27H32N8O2/c1-7-25(36)30-20-15-21(24(37-6)16-22(20)34(5)14-13-33(3)4)32-27-28-11-10-19(31-27)23-17-29-26-18(2)9-8-12-35(23)26/h7-12,15-17H,1,13-14H2,2-6H3,(H,30,36)(H,28,31,32)

InChIKey

OEFWUILIMFIVSE-UHFFFAOYSA-N

Compound name

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

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]+	501.27211	224.4
[M+Na]+	523.25405	230.2
[M-H]-	499.25755	233.5
[M+NH4]+	518.29865	228.5
[M+K]+	539.22799	225.2
[M+H-H2O]+	483.26209	210.9
[M+HCOO]-	545.26303	246.6
[M+CH3COO]-	559.27868	260.6
[M+Na-2H]-	521.23950	226.1
[M]+	500.26428	230.9
[M]-	500.26538	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.27211

224.4

[M+Na]+

523.25405

230.2

[M-H]-

499.25755

233.5

[M+NH4]+

518.29865

228.5

[M+K]+

539.22799

225.2

[M+H-H2O]+

483.26209

210.9

[M+HCOO]-

545.26303

246.6

[M+CH3COO]-

559.27868

260.6

[M+Na-2H]-

521.23950

226.1

[M]+

500.26428

230.9

[M]-

500.26538

230.9

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

Yk-029a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe