PubChemLite - Schembl1763645 (C25H21FN6O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C(=CN=C3C4=CN=CN=C4)F)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C25H21FN6O3/c1-15-13-31(24(34)16-5-3-2-4-6-16)7-8-32(15)25(35)23(33)18-11-29-22-20(18)19(26)12-30-21(22)17-9-27-14-28-10-17/h2-6,9-12,14-15,29H,7-8,13H2,1H3/t15-/m1/s1

InChIKey

LOWJMTBVOUIZEM-OAHLLOKOSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-fluoro-7-pyrimidin-5-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]+	473.17320	212.4
[M+Na]+	495.15514	218.9
[M-H]-	471.15864	216.0
[M+NH4]+	490.19974	212.7
[M+K]+	511.12908	210.2
[M+H-H2O]+	455.16318	197.7
[M+HCOO]-	517.16412	220.0
[M+CH3COO]-	531.17977	217.2
[M+Na-2H]-	493.14059	209.8
[M]+	472.16537	208.8
[M]-	472.16647	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.17320

212.4

[M+Na]+

495.15514

218.9

[M-H]-

471.15864

216.0

[M+NH4]+

490.19974

212.7

[M+K]+

511.12908

210.2

[M+H-H2O]+

455.16318

197.7

[M+HCOO]-

517.16412

220.0

[M+CH3COO]-

531.17977

217.2

[M+Na-2H]-

493.14059

209.8

[M]+

472.16537

208.8

[M]-

472.16647

208.8

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

Schembl1763645

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe