PubChemLite - Schembl2629189 (C27H25FN6O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC(=NN1C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)F)C

InChI

InChI=1S/C27H25FN6O5/c1-3-39-27(38)20-13-16(2)31-34(20)24-22-21(19(28)15-30-24)18(14-29-22)23(35)26(37)33-11-9-32(10-12-33)25(36)17-7-5-4-6-8-17/h4-8,13-15,29H,3,9-12H2,1-2H3

InChIKey

BBEFWGWKPBGFHF-UHFFFAOYSA-N

Compound name

ethyl 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-methylpyrazole-3-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]+	533.19438	222.0
[M+Na]+	555.17632	227.3
[M-H]-	531.17982	227.0
[M+NH4]+	550.22092	222.0
[M+K]+	571.15026	221.3
[M+H-H2O]+	515.18436	209.2
[M+HCOO]-	577.18530	229.7
[M+CH3COO]-	591.20095	226.6
[M+Na-2H]-	553.16177	214.4
[M]+	532.18655	222.1
[M]-	532.18765	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.19438

222.0

[M+Na]+

555.17632

227.3

[M-H]-

531.17982

227.0

[M+NH4]+

550.22092

222.0

[M+K]+

571.15026

221.3

[M+H-H2O]+

515.18436

209.2

[M+HCOO]-

577.18530

229.7

[M+CH3COO]-

591.20095

226.6

[M+Na-2H]-

553.16177

214.4

[M]+

532.18655

222.1

[M]-

532.18765

222.1

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

Schembl2629189

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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