PubChemLite - Schembl2629029 (C27H25N5O6)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CC=C(O1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C27H25N5O6/c1-28-25(34)19-9-8-18(38-19)22-23-21(20(37-2)15-30-22)17(14-29-23)24(33)27(36)32-12-10-31(11-13-32)26(35)16-6-4-3-5-7-16/h3-9,14-15,29H,10-13H2,1-2H3,(H,28,34)

InChIKey

JQVDWCAIHUFHPJ-UHFFFAOYSA-N

Compound name

5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methylfuran-2-carboxamide

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]+	516.18778	217.3
[M+Na]+	538.16972	220.9
[M-H]-	514.17322	226.2
[M+NH4]+	533.21432	218.8
[M+K]+	554.14366	217.9
[M+H-H2O]+	498.17776	206.4
[M+HCOO]-	560.17870	229.1
[M+CH3COO]-	574.19435	223.1
[M+Na-2H]-	536.15517	212.4
[M]+	515.17995	218.3
[M]-	515.18105	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.18778

217.3

[M+Na]+

538.16972

220.9

[M-H]-

514.17322

226.2

[M+NH4]+

533.21432

218.8

[M+K]+

554.14366

217.9

[M+H-H2O]+

498.17776

206.4

[M+HCOO]-

560.17870

229.1

[M+CH3COO]-

574.19435

223.1

[M+Na-2H]-

536.15517

212.4

[M]+

515.17995

218.3

[M]-

515.18105

218.3

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

Schembl2629029

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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