PubChemLite - Schembl2629103 (C24H24FN5O3)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)F

InChI

InChI=1S/C24H24FN5O3/c25-18-15-27-22(28-8-4-5-9-28)20-19(18)17(14-26-20)21(31)24(33)30-12-10-29(11-13-30)23(32)16-6-2-1-3-7-16/h1-3,6-7,14-15,26H,4-5,8-13H2

InChIKey

RQOXSVZLQZRAGE-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrrolidin-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]+	450.19358	204.6
[M+Na]+	472.17552	208.6
[M-H]-	448.17902	209.2
[M+NH4]+	467.22012	209.0
[M+K]+	488.14946	201.8
[M+H-H2O]+	432.18356	191.6
[M+HCOO]-	494.18450	212.5
[M+CH3COO]-	508.20015	209.9
[M+Na-2H]-	470.16097	198.0
[M]+	449.18575	198.3
[M]-	449.18685	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.19358

204.6

[M+Na]+

472.17552

208.6

[M-H]-

448.17902

209.2

[M+NH4]+

467.22012

209.0

[M+K]+

488.14946

201.8

[M+H-H2O]+

432.18356

191.6

[M+HCOO]-

494.18450

212.5

[M+CH3COO]-

508.20015

209.9

[M+Na-2H]-

470.16097

198.0

[M]+

449.18575

198.3

[M]-

449.18685

198.3

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

Schembl2629103

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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