PubChemLite - 1-[(2r)-4-(4-azido-2,3,5,6-tetrafluoro-benzoyl)-2-methyl-piperazin-1-yl]-2-(1h-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione (C21H15F4N7O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CC=N3)C(=O)C4=C(C(=C(C(=C4F)F)N=[N+]=[N-])F)F

InChI

InChI=1S/C21H15F4N7O3/c1-9-8-31(20(34)12-13(22)15(24)17(29-30-26)16(25)14(12)23)5-6-32(9)21(35)18(33)11-7-28-19-10(11)3-2-4-27-19/h2-4,7,9H,5-6,8H2,1H3,(H,27,28)/t9-/m1/s1

InChIKey

UXYAJYDTGCQXAZ-SECBINFHSA-N

Compound name

1-[(2R)-4-(4-azido-2,3,5,6-tetrafluorobenzoyl)-2-methylpiperazin-1-yl]-2-(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]+	490.12453	209.8
[M+Na]+	512.10647	217.5
[M-H]-	488.10997	212.7
[M+NH4]+	507.15107	213.4
[M+K]+	528.08041	205.1
[M+H-H2O]+	472.11451	199.1
[M+HCOO]-	534.11545	224.0
[M+CH3COO]-	548.13110	240.2
[M+Na-2H]-	510.09192	209.6
[M]+	489.11670	202.4
[M]-	489.11780	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.12453

209.8

[M+Na]+

512.10647

217.5

[M-H]-

488.10997

212.7

[M+NH4]+

507.15107

213.4

[M+K]+

528.08041

205.1

[M+H-H2O]+

472.11451

199.1

[M+HCOO]-

534.11545

224.0

[M+CH3COO]-

548.13110

240.2

[M+Na-2H]-

510.09192

209.6

[M]+

489.11670

202.4

[M]-

489.11780

202.4

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

1-[(2r)-4-(4-azido-2,3,5,6-tetrafluoro-benzoyl)-2-methyl-piperazin-1-yl]-2-(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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