PubChemLite - Schembl1473076 (C25H20FN7O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1=C(C#N)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5C=CC(=N5)N)F

InChI

InChI=1S/C25H20FN7O2/c26-19-14-30-24(33-11-8-20(28)31-33)22-21(19)18(13-29-22)23(34)25(35)32-9-6-16(7-10-32)17(12-27)15-4-2-1-3-5-15/h1-5,8,11,13-14,29H,6-7,9-10H2,(H2,28,31)

InChIKey

HMCHVGZJHPSNCU-UHFFFAOYSA-N

Compound name

2-[1-[2-[7-(3-aminopyrazol-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile

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]+	470.17354	209.7
[M+Na]+	492.15548	216.7
[M-H]-	468.15898	210.8
[M+NH4]+	487.20008	211.5
[M+K]+	508.12942	206.0
[M+H-H2O]+	452.16352	189.7
[M+HCOO]-	514.16446	216.6
[M+CH3COO]-	528.18011	212.9
[M+Na-2H]-	490.14093	203.4
[M]+	469.16571	198.4
[M]-	469.16681	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.17354

209.7

[M+Na]+

492.15548

216.7

[M-H]-

468.15898

210.8

[M+NH4]+

487.20008

211.5

[M+K]+

508.12942

206.0

[M+H-H2O]+

452.16352

189.7

[M+HCOO]-

514.16446

216.6

[M+CH3COO]-

528.18011

212.9

[M+Na-2H]-

490.14093

203.4

[M]+

469.16571

198.4

[M]-

469.16681

198.4

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

Schembl1473076

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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