PubChemLite - Schembl2629093 (C26H23FN6O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC(=NN1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)F

InChI

InChI=1S/C26H23FN6O5/c1-2-38-26(37)19-12-18(30-31-19)21-22-20(17(27)14-29-21)16(13-28-22)23(34)25(36)33-10-8-32(9-11-33)24(35)15-6-4-3-5-7-15/h3-7,12-14,28H,2,8-11H2,1H3,(H,30,31)

InChIKey

LEDNKGSVHVXDEQ-UHFFFAOYSA-N

Compound name

ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate

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]+	519.17868	216.4
[M+Na]+	541.16062	220.9
[M-H]-	517.16412	220.0
[M+NH4]+	536.20522	216.1
[M+K]+	557.13456	214.5
[M+H-H2O]+	501.16866	203.9
[M+HCOO]-	563.16960	223.1
[M+CH3COO]-	577.18525	220.6
[M+Na-2H]-	539.14607	209.8
[M]+	518.17085	214.2
[M]-	518.17195	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.17868

216.4

[M+Na]+

541.16062

220.9

[M-H]-

517.16412

220.0

[M+NH4]+

536.20522

216.1

[M+K]+

557.13456

214.5

[M+H-H2O]+

501.16866

203.9

[M+HCOO]-

563.16960

223.1

[M+CH3COO]-

577.18525

220.6

[M+Na-2H]-

539.14607

209.8

[M]+

518.17085

214.2

[M]-

518.17195

214.2

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

Schembl2629093

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe