PubChemLite - Unc2025 (C28H40N6O)

Structural Information

Molecular Formula

SMILES

CCCCNC1=NC=C2C(=CN(C2=N1)C3CCC(CC3)O)C4=CC=C(C=C4)CN5CCN(CC5)C

InChI

InChI=1S/C28H40N6O/c1-3-4-13-29-28-30-18-25-26(20-34(27(25)31-28)23-9-11-24(35)12-10-23)22-7-5-21(6-8-22)19-33-16-14-32(2)15-17-33/h5-8,18,20,23-24,35H,3-4,9-17,19H2,1-2H3,(H,29,30,31)

InChIKey

MJSHVHLADKXCML-UHFFFAOYSA-N

Compound name

4-[2-(butylamino)-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]+	477.33363	222.1
[M+Na]+	499.31557	224.9
[M-H]-	475.31907	226.2
[M+NH4]+	494.36017	224.0
[M+K]+	515.28951	215.6
[M+H-H2O]+	459.32361	207.3
[M+HCOO]-	521.32455	230.1
[M+CH3COO]-	535.34020	225.6
[M+Na-2H]-	497.30102	218.1
[M]+	476.32580	216.6
[M]-	476.32690	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.33363

222.1

[M+Na]+

499.31557

224.9

[M-H]-

475.31907

226.2

[M+NH4]+

494.36017

224.0

[M+K]+

515.28951

215.6

[M+H-H2O]+

459.32361

207.3

[M+HCOO]-

521.32455

230.1

[M+CH3COO]-

535.34020

225.6

[M+Na-2H]-

497.30102

218.1

[M]+

476.32580

216.6

[M]-

476.32690

216.6

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

Unc2025

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe