PubChemLite - Jak2/flt3-in-1 (C25H34FN7O)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(N=C1C2=CN(N=C2)C(C)C)NC3=CC(=C(C=C3)N4CCC(CC4)N(C)CCO)F

InChI

InChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30)

InChIKey

CVLXNRIQVFIVGY-UHFFFAOYSA-N

Compound name

2-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]ethanol

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]+	468.28816	216.2
[M+Na]+	490.27010	220.2
[M-H]-	466.27360	221.1
[M+NH4]+	485.31470	218.3
[M+K]+	506.24404	213.2
[M+H-H2O]+	450.27814	201.6
[M+HCOO]-	512.27908	228.2
[M+CH3COO]-	526.29473	221.2
[M+Na-2H]-	488.25555	212.1
[M]+	467.28033	213.3
[M]-	467.28143	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.28816

216.2

[M+Na]+

490.27010

220.2

[M-H]-

466.27360

221.1

[M+NH4]+

485.31470

218.3

[M+K]+

506.24404

213.2

[M+H-H2O]+

450.27814

201.6

[M+HCOO]-

512.27908

228.2

[M+CH3COO]-

526.29473

221.2

[M+Na-2H]-

488.25555

212.1

[M]+

467.28033

213.3

[M]-

467.28143

213.3

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

Jak2/flt3-in-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe