PubChemLite - Xl-418 (C26H32BrF3N8O)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1N2CCN(CC2)C3=NC=NC4=NNC(=C43)Br)C(=O)CCC(F)(F)F)NCCN5CCCC5

InChI

InChI=1S/C26H32BrF3N8O/c1-17-19(31-6-9-36-7-2-3-8-36)14-18(21(39)4-5-26(28,29)30)15-20(17)37-10-12-38(13-11-37)25-22-23(27)34-35-24(22)32-16-33-25/h14-16,31H,2-13H2,1H3,(H,32,33,34,35)

InChIKey

IKBSEBRGSVFUHM-UHFFFAOYSA-N

Compound name

1-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)phenyl]-4,4,4-trifluorobutan-1-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]+	609.19078	234.7
[M+Na]+	631.17272	241.6
[M-H]-	607.17622	237.5
[M+NH4]+	626.21732	235.7
[M+K]+	647.14666	226.4
[M+H-H2O]+	591.18076	227.2
[M+HCOO]-	653.18170	236.9
[M+CH3COO]-	667.19735	238.6
[M+Na-2H]-	629.15817	229.7
[M]+	608.18295	246.3
[M]-	608.18405	246.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.19078

234.7

[M+Na]+

631.17272

241.6

[M-H]-

607.17622

237.5

[M+NH4]+

626.21732

235.7

[M+K]+

647.14666

226.4

[M+H-H2O]+

591.18076

227.2

[M+HCOO]-

653.18170

236.9

[M+CH3COO]-

667.19735

238.6

[M+Na-2H]-

629.15817

229.7

[M]+

608.18295

246.3

[M]-

608.18405

246.3

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

Xl-418

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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