PubChemLite - Avapritinib (C26H27FN10)

Structural Information

Molecular Formula

SMILES

C[C@](C1=CC=C(C=C1)F)(C2=CN=C(N=C2)N3CCN(CC3)C4=NC=NN5C4=CC(=C5)C6=CN(N=C6)C)N

InChI

InChI=1S/C26H27FN10/c1-26(28,20-3-5-22(27)6-4-20)21-13-29-25(30-14-21)36-9-7-35(8-10-36)24-23-11-18(16-37(23)33-17-31-24)19-12-32-34(2)15-19/h3-6,11-17H,7-10,28H2,1-2H3/t26-/m0/s1

InChIKey

DWYRIWUZIJHQKQ-SANMLTNESA-N

Compound name

(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine

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]+	499.24770	220.9
[M+Na]+	521.22964	229.3
[M-H]-	497.23314	226.1
[M+NH4]+	516.27424	218.9
[M+K]+	537.20358	218.1
[M+H-H2O]+	481.23768	205.0
[M+HCOO]-	543.23862	228.1
[M+CH3COO]-	557.25427	225.1
[M+Na-2H]-	519.21509	219.3
[M]+	498.23987	217.6
[M]-	498.24097	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.24770

220.9

[M+Na]+

521.22964

229.3

[M-H]-

497.23314

226.1

[M+NH4]+

516.27424

218.9

[M+K]+

537.20358

218.1

[M+H-H2O]+

481.23768

205.0

[M+HCOO]-

543.23862

228.1

[M+CH3COO]-

557.25427

225.1

[M+Na-2H]-

519.21509

219.3

[M]+

498.23987

217.6

[M]-

498.24097

217.6

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

Avapritinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe