PubChemLite - Mrx-2843 (C29H40N6O)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CC2=CC=C(C=C2)C3=CN(C4=NC(=NC=C34)NCCC5CC5)C6CCC(CC6)O

InChI

InChI=1S/C29H40N6O/c1-33-14-16-34(17-15-33)19-22-4-6-23(7-5-22)27-20-35(24-8-10-25(36)11-9-24)28-26(27)18-31-29(32-28)30-13-12-21-2-3-21/h4-7,18,20-21,24-25,36H,2-3,8-17,19H2,1H3,(H,30,31,32)

InChIKey

LBEJYFVJIPQSNX-UHFFFAOYSA-N

Compound name

4-[2-(2-cyclopropylethylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-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]+	489.33363	227.4
[M+Na]+	511.31557	231.7
[M-H]-	487.31907	234.0
[M+NH4]+	506.36017	224.5
[M+K]+	527.28951	221.2
[M+H-H2O]+	471.32361	213.8
[M+HCOO]-	533.32455	236.2
[M+CH3COO]-	547.34020	230.3
[M+Na-2H]-	509.30102	222.6
[M]+	488.32580	223.0
[M]-	488.32690	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.33363

227.4

[M+Na]+

511.31557

231.7

[M-H]-

487.31907

234.0

[M+NH4]+

506.36017

224.5

[M+K]+

527.28951

221.2

[M+H-H2O]+

471.32361

213.8

[M+HCOO]-

533.32455

236.2

[M+CH3COO]-

547.34020

230.3

[M+Na-2H]-

509.30102

222.6

[M]+

488.32580

223.0

[M]-

488.32690

223.0

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

Mrx-2843

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe