PubChemLite - Schembl2629104 (C24H24FN5O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5CCOCC5)F

InChI

InChI=1S/C24H24FN5O4/c25-18-15-27-22(28-10-12-34-13-11-28)20-19(18)17(14-26-20)21(31)24(33)30-8-6-29(7-9-30)23(32)16-4-2-1-3-5-16/h1-5,14-15,26H,6-13H2

InChIKey

MJFMVWAKPMNHQL-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-morpholin-4-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]+	466.18852	209.0
[M+Na]+	488.17046	212.2
[M-H]-	464.17396	213.0
[M+NH4]+	483.21506	209.1
[M+K]+	504.14440	206.5
[M+H-H2O]+	448.17850	194.7
[M+HCOO]-	510.17944	213.5
[M+CH3COO]-	524.19509	213.1
[M+Na-2H]-	486.15591	204.6
[M]+	465.18069	202.0
[M]-	465.18179	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.18852

209.0

[M+Na]+

488.17046

212.2

[M-H]-

464.17396

213.0

[M+NH4]+

483.21506

209.1

[M+K]+

504.14440

206.5

[M+H-H2O]+

448.17850

194.7

[M+HCOO]-

510.17944

213.5

[M+CH3COO]-

524.19509

213.1

[M+Na-2H]-

486.15591

204.6

[M]+

465.18069

202.0

[M]-

465.18179

202.0

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

Schembl2629104

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe