PubChemLite - Mk-1775 (C27H32N8O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=NC(=CC=C1)N2C3=NC(=NC=C3C(=O)N2CC=C)NC4=CC=C(C=C4)N5CCN(CC5)C)O

InChI

InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)

InChIKey

BKWJAKQVGHWELA-UHFFFAOYSA-N

Compound name

1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-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]+	501.27211	230.3
[M+Na]+	523.25405	237.8
[M-H]-	499.25755	234.3
[M+NH4]+	518.29865	228.9
[M+K]+	539.22799	227.5
[M+H-H2O]+	483.26209	216.0
[M+HCOO]-	545.26303	238.5
[M+CH3COO]-	559.27868	234.4
[M+Na-2H]-	521.23950	230.1
[M]+	500.26428	229.3
[M]-	500.26538	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.27211

230.3

[M+Na]+

523.25405

237.8

[M-H]-

499.25755

234.3

[M+NH4]+

518.29865

228.9

[M+K]+

539.22799

227.5

[M+H-H2O]+

483.26209

216.0

[M+HCOO]-

545.26303

238.5

[M+CH3COO]-

559.27868

234.4

[M+Na-2H]-

521.23950

230.1

[M]+

500.26428

229.3

[M]-

500.26538

229.3

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

Mk-1775

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe