PubChemLite - Ralimetinib (C24H29FN6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CN1C2=C(C=CC(=N2)C3=C(N=C(N3)C(C)(C)C)C4=CC=C(C=C4)F)N=C1N

InChI

InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)

InChIKey

XPPBBJCBDOEXDN-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-amine

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]+	421.25105	210.4
[M+Na]+	443.23299	220.8
[M-H]-	419.23649	214.2
[M+NH4]+	438.27759	218.3
[M+K]+	459.20693	212.3
[M+H-H2O]+	403.24103	199.8
[M+HCOO]-	465.24197	223.1
[M+CH3COO]-	479.25762	218.2
[M+Na-2H]-	441.21844	209.7
[M]+	420.24322	211.5
[M]-	420.24432	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.25105

210.4

[M+Na]+

443.23299

220.8

[M-H]-

419.23649

214.2

[M+NH4]+

438.27759

218.3

[M+K]+

459.20693

212.3

[M+H-H2O]+

403.24103

199.8

[M+HCOO]-

465.24197

223.1

[M+CH3COO]-

479.25762

218.2

[M+Na-2H]-

441.21844

209.7

[M]+

420.24322

211.5

[M]-

420.24432

211.5

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

Ralimetinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe