PubChemLite - Edralbrutinib (C26H21F2N5O3)

Structural Information

Molecular Formula

SMILES

CC#CC(=O)N1CC[C@H](C1)N2C=C(C3=C2C(=O)NN=C3N)C4=CC=C(C=C4)OC5=C(C=CC=C5F)F

InChI

InChI=1S/C26H21F2N5O3/c1-2-4-21(34)32-12-11-16(13-32)33-14-18(22-23(33)26(35)31-30-25(22)29)15-7-9-17(10-8-15)36-24-19(27)5-3-6-20(24)28/h3,5-10,14,16H,11-13H2,1H3,(H2,29,30)(H,31,35)/t16-/m1/s1

InChIKey

DNPOFZXZJJDQLB-MRXNPFEDSA-N

Compound name

4-amino-1-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one

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]+	490.16853	215.5
[M+Na]+	512.15047	226.3
[M-H]-	488.15397	216.6
[M+NH4]+	507.19507	218.6
[M+K]+	528.12441	214.3
[M+H-H2O]+	472.15851	196.0
[M+HCOO]-	534.15945	223.3
[M+CH3COO]-	548.17510	219.7
[M+Na-2H]-	510.13592	207.8
[M]+	489.16070	207.4
[M]-	489.16180	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.16853

215.5

[M+Na]+

512.15047

226.3

[M-H]-

488.15397

216.6

[M+NH4]+

507.19507

218.6

[M+K]+

528.12441

214.3

[M+H-H2O]+

472.15851

196.0

[M+HCOO]-

534.15945

223.3

[M+CH3COO]-

548.17510

219.7

[M+Na-2H]-

510.13592

207.8

[M]+

489.16070

207.4

[M]-

489.16180

207.4

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

Edralbrutinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe