PubChemLite - 1-[(3r)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[4-methoxy-7-(1,2,4-oxadiazol-3-yl)-1h-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (C24H22N6O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4C5=NOC=N5)OC

InChI

InChI=1S/C24H22N6O5/c1-14-12-29(8-9-30(14)23(32)15-6-4-3-5-7-15)24(33)21(31)16-10-25-19-18(16)17(34-2)11-26-20(19)22-27-13-35-28-22/h3-7,10-11,13-14,25H,8-9,12H2,1-2H3/t14-/m1/s1

InChIKey

IVUHGMNAVAYMJM-CQSZACIVSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(1,2,4-oxadiazol-3-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]+	475.17244	208.9
[M+Na]+	497.15438	215.1
[M-H]-	473.15788	215.6
[M+NH4]+	492.19898	209.9
[M+K]+	513.12832	210.7
[M+H-H2O]+	457.16242	196.9
[M+HCOO]-	519.16336	218.5
[M+CH3COO]-	533.17901	215.1
[M+Na-2H]-	495.13983	204.4
[M]+	474.16461	210.2
[M]-	474.16571	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.17244

208.9

[M+Na]+

497.15438

215.1

[M-H]-

473.15788

215.6

[M+NH4]+

492.19898

209.9

[M+K]+

513.12832

210.7

[M+H-H2O]+

457.16242

196.9

[M+HCOO]-

519.16336

218.5

[M+CH3COO]-

533.17901

215.1

[M+Na-2H]-

495.13983

204.4

[M]+

474.16461

210.2

[M]-

474.16571

210.2

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

1-[(3r)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[4-methoxy-7-(1,2,4-oxadiazol-3-yl)-1h-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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