PubChemLite - Schembl2629045 (C26H21FN6O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4C(=O)NC5=CN=CC=C5)F

InChI

InChI=1S/C26H21FN6O4/c27-19-15-30-22(24(35)31-17-7-4-8-28-13-17)21-20(19)18(14-29-21)23(34)26(37)33-11-9-32(10-12-33)25(36)16-5-2-1-3-6-16/h1-8,13-15,29H,9-12H2,(H,31,35)

InChIKey

NTBXQMJPFURLSD-UHFFFAOYSA-N

Compound name

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridine-7-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]+	501.16811	213.1
[M+Na]+	523.15005	217.0
[M-H]-	499.15355	217.8
[M+NH4]+	518.19465	212.8
[M+K]+	539.12399	209.9
[M+H-H2O]+	483.15809	199.0
[M+HCOO]-	545.15903	222.4
[M+CH3COO]-	559.17468	217.5
[M+Na-2H]-	521.13550	211.6
[M]+	500.16028	208.6
[M]-	500.16138	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.16811

213.1

[M+Na]+

523.15005

217.0

[M-H]-

499.15355

217.8

[M+NH4]+

518.19465

212.8

[M+K]+

539.12399

209.9

[M+H-H2O]+

483.15809

199.0

[M+HCOO]-

545.15903

222.4

[M+CH3COO]-

559.17468

217.5

[M+Na-2H]-

521.13550

211.6

[M]+

500.16028

208.6

[M]-

500.16138

208.6

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

Schembl2629045

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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