PubChemLite - Schembl1763925 (C29H23N5O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C=CN=C4C5=CC=CC6=C5N=CC=C6

InChI

InChI=1S/C29H23N5O3/c35-27(29(37)34-16-14-33(15-17-34)28(36)20-6-2-1-3-7-20)23-18-32-25-21(23)11-13-31-26(25)22-10-4-8-19-9-5-12-30-24(19)22/h1-13,18,32H,14-17H2

InChIKey

RNTDTAACQGICCT-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-(7-quinolin-8-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]+	490.18736	215.9
[M+Na]+	512.16930	220.4
[M-H]-	488.17280	221.9
[M+NH4]+	507.21390	217.0
[M+K]+	528.14324	211.7
[M+H-H2O]+	472.17734	201.4
[M+HCOO]-	534.17828	223.9
[M+CH3COO]-	548.19393	220.3
[M+Na-2H]-	510.15475	215.3
[M]+	489.17953	211.8
[M]-	489.18063	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.18736

215.9

[M+Na]+

512.16930

220.4

[M-H]-

488.17280

221.9

[M+NH4]+

507.21390

217.0

[M+K]+

528.14324

211.7

[M+H-H2O]+

472.17734

201.4

[M+HCOO]-

534.17828

223.9

[M+CH3COO]-

548.19393

220.3

[M+Na-2H]-

510.15475

215.3

[M]+

489.17953

211.8

[M]-

489.18063

211.8

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

Schembl1763925

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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