PubChemLite - 1h-pyrrolo[2,3-c]pyridine-5-carboxamide,1-[(4-fluorophenyl)methyl]-3-[(3-oxo-1-piperazinyl)methyl]-n-phenoxy- (C26H24FN5O3)

Structural Information

Molecular Formula

SMILES

C1CN(CC(=O)N1)CC2=CN(C3=CN=C(C=C32)C(=O)NOC4=CC=CC=C4)CC5=CC=C(C=C5)F

InChI

InChI=1S/C26H24FN5O3/c27-20-8-6-18(7-9-20)14-32-16-19(15-31-11-10-28-25(33)17-31)22-12-23(29-13-24(22)32)26(34)30-35-21-4-2-1-3-5-21/h1-9,12-13,16H,10-11,14-15,17H2,(H,28,33)(H,30,34)

InChIKey

USYVYKFGGKSEIM-UHFFFAOYSA-N

Compound name

1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]-N-phenoxypyrrolo[2,3-c]pyridine-5-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]+	474.19358	211.9
[M+Na]+	496.17552	217.4
[M-H]-	472.17902	217.5
[M+NH4]+	491.22012	214.8
[M+K]+	512.14946	208.8
[M+H-H2O]+	456.18356	197.4
[M+HCOO]-	518.18450	224.8
[M+CH3COO]-	532.20015	217.5
[M+Na-2H]-	494.16097	211.7
[M]+	473.18575	208.8
[M]-	473.18685	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.19358

211.9

[M+Na]+

496.17552

217.4

[M-H]-

472.17902

217.5

[M+NH4]+

491.22012

214.8

[M+K]+

512.14946

208.8

[M+H-H2O]+

456.18356

197.4

[M+HCOO]-

518.18450

224.8

[M+CH3COO]-

532.20015

217.5

[M+Na-2H]-

494.16097

211.7

[M]+

473.18575

208.8

[M]-

473.18685

208.8

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

1h-pyrrolo[2,3-c]pyridine-5-carboxamide,1-[(4-fluorophenyl)methyl]-3-[(3-oxo-1-piperazinyl)methyl]-n-phenoxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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