PubChemLite - Schembl2629092 (C24H19FN6O5)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4C5=NNC(=C5)C(=O)O)F

InChI

InChI=1S/C24H19FN6O5/c25-15-12-27-19(16-10-17(24(35)36)29-28-16)20-18(15)14(11-26-20)21(32)23(34)31-8-6-30(7-9-31)22(33)13-4-2-1-3-5-13/h1-5,10-12,26H,6-9H2,(H,28,29)(H,35,36)

InChIKey

YMIJXTNIBKPPSN-UHFFFAOYSA-N

Compound name

3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid

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]+	491.14738	207.8
[M+Na]+	513.12932	212.8
[M-H]-	489.13282	210.6
[M+NH4]+	508.17392	208.0
[M+K]+	529.10326	206.1
[M+H-H2O]+	473.13736	196.0
[M+HCOO]-	535.13830	213.8
[M+CH3COO]-	549.15395	212.3
[M+Na-2H]-	511.11477	201.9
[M]+	490.13955	203.5
[M]-	490.14065	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.14738

207.8

[M+Na]+

513.12932

212.8

[M-H]-

489.13282

210.6

[M+NH4]+

508.17392

208.0

[M+K]+

529.10326

206.1

[M+H-H2O]+

473.13736

196.0

[M+HCOO]-

535.13830

213.8

[M+CH3COO]-

549.15395

212.3

[M+Na-2H]-

511.11477

201.9

[M]+

490.13955

203.5

[M]-

490.14065

203.5

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

Schembl2629092

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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