PubChemLite - 1-[(2r)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[4-(2,2,2-trifluoroethoxy)-1h-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione (C23H21F3N4O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=NC=CC(=C23)OCC(F)(F)F)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C23H21F3N4O4/c1-14-12-29(21(32)15-5-3-2-4-6-15)9-10-30(14)22(33)19(31)16-11-28-20-18(16)17(7-8-27-20)34-13-23(24,25)26/h2-8,11,14H,9-10,12-13H2,1H3,(H,27,28)/t14-/m1/s1

InChIKey

MKHAWVFASXXIDR-CQSZACIVSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]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]+	475.15878	209.7
[M+Na]+	497.14072	215.6
[M-H]-	473.14422	210.0
[M+NH4]+	492.18532	213.2
[M+K]+	513.11466	209.1
[M+H-H2O]+	457.14876	196.1
[M+HCOO]-	519.14970	216.3
[M+CH3COO]-	533.16535	231.3
[M+Na-2H]-	495.12617	206.8
[M]+	474.15095	205.6
[M]-	474.15205	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.15878

209.7

[M+Na]+

497.14072

215.6

[M-H]-

473.14422

210.0

[M+NH4]+

492.18532

213.2

[M+K]+

513.11466

209.1

[M+H-H2O]+

457.14876

196.1

[M+HCOO]-

519.14970

216.3

[M+CH3COO]-

533.16535

231.3

[M+Na-2H]-

495.12617

206.8

[M]+

474.15095

205.6

[M]-

474.15205

205.6

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

1-[(2r)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[4-(2,2,2-trifluoroethoxy)-1h-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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