PubChemLite - Schembl2629190 (C24H21FN6O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=NN1C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)F

InChI

InChI=1S/C24H21FN6O3/c1-15-7-8-28-31(15)22-20-19(18(25)14-27-22)17(13-26-20)21(32)24(34)30-11-9-29(10-12-30)23(33)16-5-3-2-4-6-16/h2-8,13-14,26H,9-12H2,1H3

InChIKey

BHWDXYMMWUWXAQ-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

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]+	461.17320	207.1
[M+Na]+	483.15514	213.8
[M-H]-	459.15864	211.8
[M+NH4]+	478.19974	210.1
[M+K]+	499.12908	206.3
[M+H-H2O]+	443.16318	193.9
[M+HCOO]-	505.16412	216.3
[M+CH3COO]-	519.17977	213.0
[M+Na-2H]-	481.14059	201.7
[M]+	460.16537	204.5
[M]-	460.16647	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.17320

207.1

[M+Na]+

483.15514

213.8

[M-H]-

459.15864

211.8

[M+NH4]+

478.19974

210.1

[M+K]+

499.12908

206.3

[M+H-H2O]+

443.16318

193.9

[M+HCOO]-

505.16412

216.3

[M+CH3COO]-

519.17977

213.0

[M+Na-2H]-

481.14059

201.7

[M]+

460.16537

204.5

[M]-

460.16647

204.5

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

Schembl2629190

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe